N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(3-hydroxyphenyl)benzamide

C31H31N3O3 — CID 20708240

IUPACN-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(3-hydroxyphenyl)benzamide
SMILES[H]/N=C(\N)c1cccc(CC(CO)C(Cc2ccccc2)NC(=O)c2ccc(-c3cccc(O)c3)cc2)c1
InChIInChI=1S/C31H31N3O3/c32-30(33)26-10-4-8-22(16-26)17-27(20-35)29(18-21-6-2-1-3-7-21)34-31(37)24-14-12-23(13-15-24)25-9-5-11-28(36)19-25/h1-16,19,27,29,35-36H,17-18,20H2,(H3,32,33)(H,34,37)
InChIKeyOXNJTTYOCUHODK-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.54
Rot. Bonds10

About N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(3-hydroxyphenyl)benzamide

N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(3-hydroxyphenyl)benzamide (PubChem CID 20708240) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(3-hydroxyphenyl)benzamide.

Molecular Properties

Compound NameN-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(3-hydroxyphenyl)benzamide
PubChem CID20708240
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC NameN-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(3-hydroxyphenyl)benzamide
SMILES[H]/N=C(\N)c1cccc(CC(CO)C(Cc2ccccc2)NC(=O)c2ccc(-c3cccc(O)c3)cc2)c1
InChIInChI=1S/C31H31N3O3/c32-30(33)26-10-4-8-22(16-26)17-27(20-35)29(18-21-6-2-1-3-7-21)34-31(37)24-14-12-23(13-15-24)25-9-5-11-28(36)19-25/h1-16,19,27,29,35-36H,17-18,20H2,(H3,32,33)(H,34,37)
InChIKeyOXNJTTYOCUHODK-UHFFFAOYSA-N
XLogP4.54
TPSA119.43 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-aminophenyl)-N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]benzamide
CID 20707956
actinium;N-[1-(3-carbamimidoylphenyl)-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(3,4-dimethoxyphenyl)benzamide
CID 20707918
N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-aminophenyl)benzamide
CID 20707983
methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate
CID 20708061
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate
CID 20708080
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
methyl 3-[(3-carbamimidoylphenyl)methyl]-4-[[4-[3-(methylaminomethyl)phenyl]benzoyl]amino]hexanoate
CID 89134934
N-[(E)-4-[(3-carbamimidoylphenyl)methyl]-5-methoxy-1-phenylpent-1-en-3-yl]-4-phenylbenzamide
CID 20708219
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
N-[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]-4-(4-fluorophenyl)benzamide
CID 20707909
methyl (2R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate
CID 54166335
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate
CID 20708050

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(3-hydroxyphenyl)benzamide?
The IUPAC name of N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(3-hydroxyphenyl)benzamide (CID 20708240) is N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(3-hydroxyphenyl)benzamide.
What is the SMILES notation for N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(3-hydroxyphenyl)benzamide?
The canonical SMILES for N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(3-hydroxyphenyl)benzamide is [H]/N=C(\N)c1cccc(CC(CO)C(Cc2ccccc2)NC(=O)c2ccc(-c3cccc(O)c3)cc2)c1.
What is the InChIKey of N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(3-hydroxyphenyl)benzamide?
The InChIKey is OXNJTTYOCUHODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c32-30(33)26-10-4-8-22(16-26)17-27(20-35)29(18-21-6-2-1-3-7-21)34-31(37)24-14-12-23(13-15-24)25-9-5-11-28(36)19-25/h1-16,19,27,29,35-36H,17-18,20H2,(H3,32,33)(H,34,37).
What are the key properties of N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(3-hydroxyphenyl)benzamide?
N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(3-hydroxyphenyl)benzamide has a molecular weight of 493.61 g/mol, XLogP of 4.54, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(3-hydroxyphenyl)benzamide is sourced from PubChem (CID 20708240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).