N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;N'-(3,5-dimethoxyphenyl)-N-propan-2-yl-N'-(3-pyridin-4-ylquinoxalin-6-yl)ethane-1,2-diamine;2-(3,5-dimethoxy-N-(3-pyridin-3-ylquinoxalin-6-yl)anilino)ethanol

C74H77F3N14O7 — CID 157163664

IUPACN'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;N'-(3,5-dimethoxyphenyl)-N-propan-2-yl-N'-(3-pyridin-4-ylquinoxalin-6-yl)ethane-1,2-diamine;2-(3,5-dimethoxy-N-(3-pyridin-3-ylquinoxalin-6-yl)anilino)ethanol
SMILESCOc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4ccncc4)nc3c2)c1.COc1cc(OC)cc(N(CCNCC(F)(F)F)c2ccc3ncc(-c4ccn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cccnc4)nc3c2)c1
InChIInChI=1S/C26H29N5O2.C25H26F3N5O2.C23H22N4O3/c1-18(2)28-11-12-31(21-13-22(32-3)16-23(14-21)33-4)20-5-6-24-25(15-20)30-26(17-29-24)19-7-9-27-10-8-19;1-32-8-6-17(15-32)24-14-30-22-5-4-18(12-23(22)31-24)33(9-7-29-16-25(26,27)28)19-10-20(34-2)13-21(11-19)35-3;1-29-19-10-18(11-20(13-19)30-2)27(8-9-28)17-5-6-21-22(12-17)26-23(15-25-21)16-4-3-7-24-14-16/h5-10,13-18,28H,11-12H2,1-4H3;4-6,8,10-15,29H,7,9,16H2,1-3H3;3-7,10-15,28H,8-9H2,1-2H3
InChIKeyAMQWEWYTKQJSPW-UHFFFAOYSA-N
MW1331.51 g/mol
LogP13.63
Rot. Bonds25

About N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;N'-(3,5-dimethoxyphenyl)-N-propan-2-yl-N'-(3-pyridin-4-ylquinoxalin-6-yl)ethane-1,2-diamine;2-(3,5-dimethoxy-N-(3-pyridin-3-ylquinoxalin-6-yl)anilino)ethanol

N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;N'-(3,5-dimethoxyphenyl)-N-propan-2-yl-N'-(3-pyridin-4-ylquinoxalin-6-yl)ethane-1,2-diamine;2-(3,5-dimethoxy-N-(3-pyridin-3-ylquinoxalin-6-yl)anilino)ethanol (PubChem CID 157163664) has the molecular formula C74H77F3N14O7 and a molecular weight of 1331.51 g/mol. Its IUPAC name is N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;N'-(3,5-dimethoxyphenyl)-N-propan-2-yl-N'-(3-pyridin-4-ylquinoxalin-6-yl)ethane-1,2-diamine;2-(3,5-dimethoxy-N-(3-pyridin-3-ylquinoxalin-6-yl)anilino)ethanol.

Molecular Properties

Compound NameN'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;N'-(3,5-dimethoxyphenyl)-N-propan-2-yl-N'-(3-pyridin-4-ylquinoxalin-6-yl)ethane-1,2-diamine;2-(3,5-dimethoxy-N-(3-pyridin-3-ylquinoxalin-6-yl)anilino)ethanol
PubChem CID157163664
Molecular FormulaC74H77F3N14O7
Molecular Weight1331.51 g/mol
Exact Mass1330.61
IUPAC NameN'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;N'-(3,5-dimethoxyphenyl)-N-propan-2-yl-N'-(3-pyridin-4-ylquinoxalin-6-yl)ethane-1,2-diamine;2-(3,5-dimethoxy-N-(3-pyridin-3-ylquinoxalin-6-yl)anilino)ethanol
SMILESCOc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4ccncc4)nc3c2)c1.COc1cc(OC)cc(N(CCNCC(F)(F)F)c2ccc3ncc(-c4ccn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cccnc4)nc3c2)c1
InChIInChI=1S/C26H29N5O2.C25H26F3N5O2.C23H22N4O3/c1-18(2)28-11-12-31(21-13-22(32-3)16-23(14-21)33-4)20-5-6-24-25(15-20)30-26(17-29-24)19-7-9-27-10-8-19;1-32-8-6-17(15-32)24-14-30-22-5-4-18(12-23(22)31-24)33(9-7-29-16-25(26,27)28)19-10-20(34-2)13-21(11-19)35-3;1-29-19-10-18(11-20(13-19)30-2)27(8-9-28)17-5-6-21-22(12-17)26-23(15-25-21)16-4-3-7-24-14-16/h5-10,13-18,28H,11-12H2,1-4H3;4-6,8,10-15,29H,7,9,16H2,1-3H3;3-7,10-15,28H,8-9H2,1-2H3
InChIKeyAMQWEWYTKQJSPW-UHFFFAOYSA-N
XLogP13.63
TPSA217.44 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.51
LogP ≤ 513.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;N'-(3,5-dimethoxyphenyl)-N-propan-2-yl-N'-(3-pyridin-4-ylquinoxalin-6-yl)ethane-1,2-diamine;2-(3,5-dimethoxy-N-(3-pyridin-3-ylquinoxalin-6-yl)anilino)ethanol with MolForge

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Launch Full Analysis

Related Compounds

N-(3,5-dimethoxyphenyl)-N-[(5,5-dimethylmorpholin-3-yl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 68208882
1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(propan-2-ylamino)propan-2-ol
CID 68209091
1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 134137645
(2S)-1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(2,2,2-trifluoroethylamino)propan-2-ol
CID 67461761
1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(2,2,2-trifluoroethylamino)propan-2-ol
CID 67467978
4-[(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)methyl]piperidin-4-ol
CID 68208823
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(morpholin-3-ylmethyl)quinoxalin-6-amine
CID 68208878
2-(3,5-dimethoxy-N-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol
CID 68208912
2-[4-[7-[3,5-dimethoxy-N-[2-(methylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]ethanol
CID 68208970
(2R)-3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol
CID 68209010
2-(3,5-dimethoxy-N-[3-(1-piperidin-4-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol
CID 68209171
[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]-1-methylpyrazol-5-yl]methanol
CID 68209292

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;N'-(3,5-dimethoxyphenyl)-N-propan-2-yl-N'-(3-pyridin-4-ylquinoxalin-6-yl)ethane-1,2-diamine;2-(3,5-dimethoxy-N-(3-pyridin-3-ylquinoxalin-6-yl)anilino)ethanol?
The IUPAC name of N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;N'-(3,5-dimethoxyphenyl)-N-propan-2-yl-N'-(3-pyridin-4-ylquinoxalin-6-yl)ethane-1,2-diamine;2-(3,5-dimethoxy-N-(3-pyridin-3-ylquinoxalin-6-yl)anilino)ethanol (CID 157163664) is N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;N'-(3,5-dimethoxyphenyl)-N-propan-2-yl-N'-(3-pyridin-4-ylquinoxalin-6-yl)ethane-1,2-diamine;2-(3,5-dimethoxy-N-(3-pyridin-3-ylquinoxalin-6-yl)anilino)ethanol.
What is the SMILES notation for N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;N'-(3,5-dimethoxyphenyl)-N-propan-2-yl-N'-(3-pyridin-4-ylquinoxalin-6-yl)ethane-1,2-diamine;2-(3,5-dimethoxy-N-(3-pyridin-3-ylquinoxalin-6-yl)anilino)ethanol?
The canonical SMILES for N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;N'-(3,5-dimethoxyphenyl)-N-propan-2-yl-N'-(3-pyridin-4-ylquinoxalin-6-yl)ethane-1,2-diamine;2-(3,5-dimethoxy-N-(3-pyridin-3-ylquinoxalin-6-yl)anilino)ethanol is COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4ccncc4)nc3c2)c1.COc1cc(OC)cc(N(CCNCC(F)(F)F)c2ccc3ncc(-c4ccn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cccnc4)nc3c2)c1.
What is the InChIKey of N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;N'-(3,5-dimethoxyphenyl)-N-propan-2-yl-N'-(3-pyridin-4-ylquinoxalin-6-yl)ethane-1,2-diamine;2-(3,5-dimethoxy-N-(3-pyridin-3-ylquinoxalin-6-yl)anilino)ethanol?
The InChIKey is AMQWEWYTKQJSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2.C25H26F3N5O2.C23H22N4O3/c1-18(2)28-11-12-31(21-13-22(32-3)16-23(14-21)33-4)20-5-6-24-25(15-20)30-26(17-29-24)19-7-9-27-10-8-19;1-32-8-6-17(15-32)24-14-30-22-5-4-18(12-23(22)31-24)33(9-7-29-16-25(26,27)28)19-10-20(34-2)13-21(11-19)35-3;1-29-19-10-18(11-20(13-19)30-2)27(8-9-28)17-5-6-21-22(12-17)26-23(15-25-21)16-4-3-7-24-14-16/h5-10,13-18,28H,11-12H2,1-4H3;4-6,8,10-15,29H,7,9,16H2,1-3H3;3-7,10-15,28H,8-9H2,1-2H3.
What are the key properties of N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;N'-(3,5-dimethoxyphenyl)-N-propan-2-yl-N'-(3-pyridin-4-ylquinoxalin-6-yl)ethane-1,2-diamine;2-(3,5-dimethoxy-N-(3-pyridin-3-ylquinoxalin-6-yl)anilino)ethanol?
N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;N'-(3,5-dimethoxyphenyl)-N-propan-2-yl-N'-(3-pyridin-4-ylquinoxalin-6-yl)ethane-1,2-diamine;2-(3,5-dimethoxy-N-(3-pyridin-3-ylquinoxalin-6-yl)anilino)ethanol has a molecular weight of 1331.51 g/mol, XLogP of 13.63, 25 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;N'-(3,5-dimethoxyphenyl)-N-propan-2-yl-N'-(3-pyridin-4-ylquinoxalin-6-yl)ethane-1,2-diamine;2-(3,5-dimethoxy-N-(3-pyridin-3-ylquinoxalin-6-yl)anilino)ethanol is sourced from PubChem (CID 157163664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).