N-[1-(4-carbamimidoylanilino)-1-oxo-3-phenylpropan-2-yl]-N-(cyclohexylmethyl)benzamide

C30H34N4O2 — CID 73296797

IUPACN-[1-(4-carbamimidoylanilino)-1-oxo-3-phenylpropan-2-yl]-N-(cyclohexylmethyl)benzamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(Cc2ccccc2)N(CC2CCCCC2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H34N4O2/c31-28(32)24-16-18-26(19-17-24)33-29(35)27(20-22-10-4-1-5-11-22)34(21-23-12-6-2-7-13-23)30(36)25-14-8-3-9-15-25/h1,3-5,8-11,14-19,23,27H,2,6-7,12-13,20-21H2,(H3,31,32)(H,33,35)
InChIKeyTWSJFOIZFDSRQS-UHFFFAOYSA-N
MW482.63 g/mol
LogP5.24
Rot. Bonds9

About N-[1-(4-carbamimidoylanilino)-1-oxo-3-phenylpropan-2-yl]-N-(cyclohexylmethyl)benzamide

N-[1-(4-carbamimidoylanilino)-1-oxo-3-phenylpropan-2-yl]-N-(cyclohexylmethyl)benzamide (PubChem CID 73296797) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-[1-(4-carbamimidoylanilino)-1-oxo-3-phenylpropan-2-yl]-N-(cyclohexylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-carbamimidoylanilino)-1-oxo-3-phenylpropan-2-yl]-N-(cyclohexylmethyl)benzamide
PubChem CID73296797
Molecular FormulaC30H34N4O2
Molecular Weight482.63 g/mol
Exact Mass482.27
IUPAC NameN-[1-(4-carbamimidoylanilino)-1-oxo-3-phenylpropan-2-yl]-N-(cyclohexylmethyl)benzamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(Cc2ccccc2)N(CC2CCCCC2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H34N4O2/c31-28(32)24-16-18-26(19-17-24)33-29(35)27(20-22-10-4-1-5-11-22)34(21-23-12-6-2-7-13-23)30(36)25-14-8-3-9-15-25/h1,3-5,8-11,14-19,23,27H,2,6-7,12-13,20-21H2,(H3,31,32)(H,33,35)
InChIKeyTWSJFOIZFDSRQS-UHFFFAOYSA-N
XLogP5.24
TPSA99.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate
CID 59110673
2-[amino(benzoyl)amino]-N,3-diphenylpropanamide
CID 118301380
N-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide
CID 59110614
2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide
CID 143157334
4-(aminomethyl)-N-[1-(4-carbamimidoylanilino)-1-oxo-3-(3-phenoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide
CID 14673176
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide
CID 15521687
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride
CID 131724490
4-[[cyclohexylmethyl(methyl)amino]methyl]benzenecarboximidamide
CID 61446374
N-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide
CID 59110600
N-(4-carbamimidoylphenyl)-2-phenyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)propanediamide
CID 142132970

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-carbamimidoylanilino)-1-oxo-3-phenylpropan-2-yl]-N-(cyclohexylmethyl)benzamide?
The IUPAC name of N-[1-(4-carbamimidoylanilino)-1-oxo-3-phenylpropan-2-yl]-N-(cyclohexylmethyl)benzamide (CID 73296797) is N-[1-(4-carbamimidoylanilino)-1-oxo-3-phenylpropan-2-yl]-N-(cyclohexylmethyl)benzamide.
What is the SMILES notation for N-[1-(4-carbamimidoylanilino)-1-oxo-3-phenylpropan-2-yl]-N-(cyclohexylmethyl)benzamide?
The canonical SMILES for N-[1-(4-carbamimidoylanilino)-1-oxo-3-phenylpropan-2-yl]-N-(cyclohexylmethyl)benzamide is [H]/N=C(\N)c1ccc(NC(=O)C(Cc2ccccc2)N(CC2CCCCC2)C(=O)c2ccccc2)cc1.
What is the InChIKey of N-[1-(4-carbamimidoylanilino)-1-oxo-3-phenylpropan-2-yl]-N-(cyclohexylmethyl)benzamide?
The InChIKey is TWSJFOIZFDSRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2/c31-28(32)24-16-18-26(19-17-24)33-29(35)27(20-22-10-4-1-5-11-22)34(21-23-12-6-2-7-13-23)30(36)25-14-8-3-9-15-25/h1,3-5,8-11,14-19,23,27H,2,6-7,12-13,20-21H2,(H3,31,32)(H,33,35).
What are the key properties of N-[1-(4-carbamimidoylanilino)-1-oxo-3-phenylpropan-2-yl]-N-(cyclohexylmethyl)benzamide?
N-[1-(4-carbamimidoylanilino)-1-oxo-3-phenylpropan-2-yl]-N-(cyclohexylmethyl)benzamide has a molecular weight of 482.63 g/mol, XLogP of 5.24, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-carbamimidoylanilino)-1-oxo-3-phenylpropan-2-yl]-N-(cyclohexylmethyl)benzamide is sourced from PubChem (CID 73296797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).