2-[4-[3-(2,4-diamino-5-hexoxyphenyl)but-2-enyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol

C27H41N3O3 — CID 123638009

IUPAC2-[4-[3-(2,4-diamino-5-hexoxyphenyl)but-2-enyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
SMILESCCCCCCOc1cc(C(C)=CCc2ccc(N(CCO)CCO)cc2C)c(N)cc1N
InChIInChI=1S/C27H41N3O3/c1-4-5-6-7-16-33-27-18-24(25(28)19-26(27)29)20(2)8-9-22-10-11-23(17-21(22)3)30(12-14-31)13-15-32/h8,10-11,17-19,31-32H,4-7,9,12-16,28-29H2,1-3H3
InChIKeyQCVKMFSPTXGKAM-UHFFFAOYSA-N
MW455.64 g/mol
LogP4.56
Rot. Bonds14

About 2-[4-[3-(2,4-diamino-5-hexoxyphenyl)but-2-enyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol

2-[4-[3-(2,4-diamino-5-hexoxyphenyl)but-2-enyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol (PubChem CID 123638009) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is 2-[4-[3-(2,4-diamino-5-hexoxyphenyl)but-2-enyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol.

Molecular Properties

Compound Name2-[4-[3-(2,4-diamino-5-hexoxyphenyl)but-2-enyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
PubChem CID123638009
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC Name2-[4-[3-(2,4-diamino-5-hexoxyphenyl)but-2-enyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
SMILESCCCCCCOc1cc(C(C)=CCc2ccc(N(CCO)CCO)cc2C)c(N)cc1N
InChIInChI=1S/C27H41N3O3/c1-4-5-6-7-16-33-27-18-24(25(28)19-26(27)29)20(2)8-9-22-10-11-23(17-21(22)3)30(12-14-31)13-15-32/h8,10-11,17-19,31-32H,4-7,9,12-16,28-29H2,1-3H3
InChIKeyQCVKMFSPTXGKAM-UHFFFAOYSA-N
XLogP4.56
TPSA104.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-N-ethyl-3-propoxyanilino)ethanol
CID 63670341
2-[4-(aminomethyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 81273324
2-[3-amino-4-ethoxy-N-(2-hydroxyethyl)anilino]ethanol
CID 22026558
2-[3-methyl-N-propyl-4-(propylaminomethyl)anilino]ethanol
CID 62135723
2-[4-[(3-hexoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 123974124
5-[4-amino-N-(4-hydroxybutyl)-3-methylanilino]pentan-1-ol
CID 18004351
2-[5-[[4-[heptyl(octyl)amino]-2-methylphenyl]diazenyl]-4-(2-hydroxyethoxy)-2-[(4-nitrosophenyl)diazenyl]phenoxy]ethanol
CID 123571359
4-(2-aminoethyl)-N,N-dibutyl-3-methylaniline
CID 63783395
4-fluoro-2-octoxyaniline
CID 43128998
2-[(6-amino-3-pyridinyl)-butylamino]ethanol
CID 61444320
2-[4-[(2-dodecylphenyl)diazenyl]-N-ethyl-3-methylanilino]ethanol
CID 18326918
2-(2-amino-N-butyl-4-fluoro-5-propoxyanilino)ethanol
CID 63592250

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,4-diamino-5-hexoxyphenyl)but-2-enyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol?
The IUPAC name of 2-[4-[3-(2,4-diamino-5-hexoxyphenyl)but-2-enyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol (CID 123638009) is 2-[4-[3-(2,4-diamino-5-hexoxyphenyl)but-2-enyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol.
What is the SMILES notation for 2-[4-[3-(2,4-diamino-5-hexoxyphenyl)but-2-enyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol?
The canonical SMILES for 2-[4-[3-(2,4-diamino-5-hexoxyphenyl)but-2-enyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol is CCCCCCOc1cc(C(C)=CCc2ccc(N(CCO)CCO)cc2C)c(N)cc1N.
What is the InChIKey of 2-[4-[3-(2,4-diamino-5-hexoxyphenyl)but-2-enyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol?
The InChIKey is QCVKMFSPTXGKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-4-5-6-7-16-33-27-18-24(25(28)19-26(27)29)20(2)8-9-22-10-11-23(17-21(22)3)30(12-14-31)13-15-32/h8,10-11,17-19,31-32H,4-7,9,12-16,28-29H2,1-3H3.
What are the key properties of 2-[4-[3-(2,4-diamino-5-hexoxyphenyl)but-2-enyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol?
2-[4-[3-(2,4-diamino-5-hexoxyphenyl)but-2-enyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol has a molecular weight of 455.64 g/mol, XLogP of 4.56, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,4-diamino-5-hexoxyphenyl)but-2-enyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol is sourced from PubChem (CID 123638009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).