N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide

C32H33N3O2 — CID 20707983

IUPACN-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide
SMILESC=C(N)c1cccc(CC(CO)C(Cc2ccccc2)NC(=O)c2ccc(-c3ccc(N)cc3)cc2)c1
InChIInChI=1S/C32H33N3O2/c1-22(33)28-9-5-8-24(18-28)19-29(21-36)31(20-23-6-3-2-4-7-23)35-32(37)27-12-10-25(11-13-27)26-14-16-30(34)17-15-26/h2-18,29,31,36H,1,19-21,33-34H2,(H,35,37)
InChIKeyCNASNQIHRXHMIE-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.06
Rot. Bonds10

About N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide

N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide (PubChem CID 20707983) has the molecular formula C32H33N3O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide.

Molecular Properties

Compound NameN-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide
PubChem CID20707983
Molecular FormulaC32H33N3O2
Molecular Weight491.64 g/mol
Exact Mass491.26
IUPAC NameN-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide
SMILESC=C(N)c1cccc(CC(CO)C(Cc2ccccc2)NC(=O)c2ccc(-c3ccc(N)cc3)cc2)c1
InChIInChI=1S/C32H33N3O2/c1-22(33)28-9-5-8-24(18-28)19-29(21-36)31(20-23-6-3-2-4-7-23)35-32(37)27-12-10-25(11-13-27)26-14-16-30(34)17-15-26/h2-18,29,31,36H,1,19-21,33-34H2,(H,35,37)
InChIKeyCNASNQIHRXHMIE-UHFFFAOYSA-N
XLogP5.06
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide;N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(2,4-diaminophenyl)benzamide;N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-methylphenyl)benzamide
CID 91054095
4-(3-aminophenyl)-N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]benzamide
CID 20707956
N-[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(4-fluorophenyl)benzamide
CID 20707909
N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(3-hydroxyphenyl)benzamide
CID 20708240
actinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide
CID 20707918
N-[(2S,3R)-3,4-dihydroxy-1-phenylbutan-2-yl]benzamide
CID 15293513
methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-4-phenylmethoxybutanoate
CID 54186636
2-amino-3-benzamido-4-phenylbutanoic acid
CID 12502888
N-[4,4,4-trifluoro-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]benzamide
CID 155674072
methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate
CID 20708061
4-amino-N-[1-(dimethylamino)-3-phenylpropan-2-yl]benzamide;hydrochloride
CID 117067649
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate
CID 20708080

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide?
The IUPAC name of N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide (CID 20707983) is N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide.
What is the SMILES notation for N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide?
The canonical SMILES for N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide is C=C(N)c1cccc(CC(CO)C(Cc2ccccc2)NC(=O)c2ccc(-c3ccc(N)cc3)cc2)c1.
What is the InChIKey of N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide?
The InChIKey is CNASNQIHRXHMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O2/c1-22(33)28-9-5-8-24(18-28)19-29(21-36)31(20-23-6-3-2-4-7-23)35-32(37)27-12-10-25(11-13-27)26-14-16-30(34)17-15-26/h2-18,29,31,36H,1,19-21,33-34H2,(H,35,37).
What are the key properties of N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide?
N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide has a molecular weight of 491.64 g/mol, XLogP of 5.06, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide is sourced from PubChem (CID 20707983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).