ethane;N-(4-ethenyl-2-methylphenyl)propan-1-imine;2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-N-methylethanamine;formamide

C34H51FN4O2 — CID 156718127

IUPACethane;N-(4-ethenyl-2-methylphenyl)propan-1-imine;2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-N-methylethanamine;formamide
SMILESC=Cc1ccc(/N=C/CC)c(C)c1.CC.CC.CCOc1c(C)cc(CCNC)nc1-c1ccc(F)cc1.NC=O
InChIInChI=1S/C17H21FN2O.C12H15N.2C2H6.CH3NO/c1-4-21-17-12(2)11-15(9-10-19-3)20-16(17)13-5-7-14(18)8-6-13;1-4-8-13-12-7-6-11(5-2)9-10(12)3;2*1-2;2-1-3/h5-8,11,19H,4,9-10H2,1-3H3;5-9H,2,4H2,1,3H3;2*1-2H3;1H,(H2,2,3)/b;13-8+;;;
InChIKeyBGSHWHQNINJPQF-HCZUHRNQSA-N
MW566.81 g/mol
LogP8.26
Rot. Bonds9

About ethane;N-(4-ethenyl-2-methylphenyl)propan-1-imine;2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-N-methylethanamine;formamide

ethane;N-(4-ethenyl-2-methylphenyl)propan-1-imine;2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-N-methylethanamine;formamide (PubChem CID 156718127) has the molecular formula C34H51FN4O2 and a molecular weight of 566.81 g/mol. Its IUPAC name is ethane;N-(4-ethenyl-2-methylphenyl)propan-1-imine;2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-N-methylethanamine;formamide.

Molecular Properties

Compound Nameethane;N-(4-ethenyl-2-methylphenyl)propan-1-imine;2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-N-methylethanamine;formamide
PubChem CID156718127
Molecular FormulaC34H51FN4O2
Molecular Weight566.81 g/mol
Exact Mass566.40
IUPAC Nameethane;N-(4-ethenyl-2-methylphenyl)propan-1-imine;2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-N-methylethanamine;formamide
SMILESC=Cc1ccc(/N=C/CC)c(C)c1.CC.CC.CCOc1c(C)cc(CCNC)nc1-c1ccc(F)cc1.NC=O
InChIInChI=1S/C17H21FN2O.C12H15N.2C2H6.CH3NO/c1-4-21-17-12(2)11-15(9-10-19-3)20-16(17)13-5-7-14(18)8-6-13;1-4-8-13-12-7-6-11(5-2)9-10(12)3;2*1-2;2-1-3/h5-8,11,19H,4,9-10H2,1-3H3;5-9H,2,4H2,1,3H3;2*1-2H3;1H,(H2,2,3)/b;13-8+;;;
InChIKeyBGSHWHQNINJPQF-HCZUHRNQSA-N
XLogP8.26
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.81
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane
CID 165395665
acetylene;ethane;1-[2-(4-fluorophenyl)-3-methyl-6-[2-(methylamino)ethyl]-4-pyridinyl]-N-methylpropan-1-amine;N-(5-formyl-2-methylphenyl)butanamide;methane
CID 165395656
N-ethenyl-2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-3,3,3-trifluoropropan-1-amine
CID 156718291
N-[7-(4-fluorophenyl)-5-[2-(methylamino)ethyl]-2,3-dihydrofuro[2,3-c]pyridin-3-yl]formamide
CID 156718310
8-chloro-N-[2-[5-(ethoxymethyl)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-3-(trifluoromethyl)quinoline-6-carboxamide;formamide
CID 169241478
(Z)-N-[2-[6-(2,3-dichloro-4-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]ethyl]prop-1-en-1-amine
CID 169234030
N-methyl-2-(4-methylquinolin-2-yl)ethanamine
CID 84619682
4-ethoxy-3,5-dimethylbenzaldehyde
CID 18182978
N-[2-[7-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-5-yl]ethyl]formamide
CID 169240977
N-[2-[4-(amino-ethyl-oxo-λ5-iodanyl)-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(6-fluoro-4-methyl-1H-indol-2-yl)ethenamine
CID 165395498
1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane
CID 156718349
ethane;1-ethenyl-4-fluorobenzene
CID 143529924

Frequently Asked Questions

What is the IUPAC name of ethane;N-(4-ethenyl-2-methylphenyl)propan-1-imine;2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-N-methylethanamine;formamide?
The IUPAC name of ethane;N-(4-ethenyl-2-methylphenyl)propan-1-imine;2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-N-methylethanamine;formamide (CID 156718127) is ethane;N-(4-ethenyl-2-methylphenyl)propan-1-imine;2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-N-methylethanamine;formamide.
What is the SMILES notation for ethane;N-(4-ethenyl-2-methylphenyl)propan-1-imine;2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-N-methylethanamine;formamide?
The canonical SMILES for ethane;N-(4-ethenyl-2-methylphenyl)propan-1-imine;2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-N-methylethanamine;formamide is C=Cc1ccc(/N=C/CC)c(C)c1.CC.CC.CCOc1c(C)cc(CCNC)nc1-c1ccc(F)cc1.NC=O.
What is the InChIKey of ethane;N-(4-ethenyl-2-methylphenyl)propan-1-imine;2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-N-methylethanamine;formamide?
The InChIKey is BGSHWHQNINJPQF-HCZUHRNQSA-N. The full InChI is InChI=1S/C17H21FN2O.C12H15N.2C2H6.CH3NO/c1-4-21-17-12(2)11-15(9-10-19-3)20-16(17)13-5-7-14(18)8-6-13;1-4-8-13-12-7-6-11(5-2)9-10(12)3;2*1-2;2-1-3/h5-8,11,19H,4,9-10H2,1-3H3;5-9H,2,4H2,1,3H3;2*1-2H3;1H,(H2,2,3)/b;13-8+;;;.
What are the key properties of ethane;N-(4-ethenyl-2-methylphenyl)propan-1-imine;2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-N-methylethanamine;formamide?
ethane;N-(4-ethenyl-2-methylphenyl)propan-1-imine;2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-N-methylethanamine;formamide has a molecular weight of 566.81 g/mol, XLogP of 8.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(4-ethenyl-2-methylphenyl)propan-1-imine;2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-N-methylethanamine;formamide is sourced from PubChem (CID 156718127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).