N-(4-carbamimidoylphenyl)-N'-[(1S)-1-naphthalen-2-ylethyl]-2-(2-phenylethyl)propanediamide

C30H30N4O2 — CID 59110646

IUPACN-(4-carbamimidoylphenyl)-N'-[(1S)-1-naphthalen-2-ylethyl]-2-(2-phenylethyl)propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(CCc2ccccc2)C(=O)N[C@@H](C)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C30H30N4O2/c1-20(24-13-12-22-9-5-6-10-25(22)19-24)33-29(35)27(18-11-21-7-3-2-4-8-21)30(36)34-26-16-14-23(15-17-26)28(31)32/h2-10,12-17,19-20,27H,11,18H2,1H3,(H3,31,32)(H,33,35)(H,34,36)/t20-,27?/m0/s1
InChIKeyBAYYHWPCQPSATE-SVQMELKDSA-N
MW478.60 g/mol
LogP5.19
Rot. Bonds9

About N-(4-carbamimidoylphenyl)-N'-[(1S)-1-naphthalen-2-ylethyl]-2-(2-phenylethyl)propanediamide

N-(4-carbamimidoylphenyl)-N'-[(1S)-1-naphthalen-2-ylethyl]-2-(2-phenylethyl)propanediamide (PubChem CID 59110646) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-[(1S)-1-naphthalen-2-ylethyl]-2-(2-phenylethyl)propanediamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N'-[(1S)-1-naphthalen-2-ylethyl]-2-(2-phenylethyl)propanediamide
PubChem CID59110646
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC NameN-(4-carbamimidoylphenyl)-N'-[(1S)-1-naphthalen-2-ylethyl]-2-(2-phenylethyl)propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(CCc2ccccc2)C(=O)N[C@@H](C)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C30H30N4O2/c1-20(24-13-12-22-9-5-6-10-25(22)19-24)33-29(35)27(18-11-21-7-3-2-4-8-21)30(36)34-26-16-14-23(15-17-26)28(31)32/h2-10,12-17,19-20,27H,11,18H2,1H3,(H3,31,32)(H,33,35)(H,34,36)/t20-,27?/m0/s1
InChIKeyBAYYHWPCQPSATE-SVQMELKDSA-N
XLogP5.19
TPSA108.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(4-bromophenyl)ethyl]-N'-(4-carbamimidoylphenyl)-2-(2-phenylethyl)propanediamide
CID 59110641
N-(4-carbamimidoylphenyl)-N'-[(1R)-1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-2-(2-phenylethyl)propanediamide
CID 142132973
N-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide
CID 59110600
N-(4-carbamimidoylphenyl)-N'-[1-(4-chlorophenyl)propan-2-yl]-2-(2-phenylethyl)propanediamide;formic acid
CID 158158148
N-(4-carbamimidoylphenyl)-2-phenyl-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanediamide
CID 59110644
N-(4-carbamimidoylphenyl)naphthalene-2-carboxamide
CID 151305092
benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate
CID 59110673
N'-[1-[4-(benzylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide
CID 59506301
2-(6-carbamimidoylnaphthalen-2-yl)-2-phenylacetic acid;methanesulfonic acid
CID 162176375
N-[(1R)-1-naphthalen-2-ylethyl]-2,2-diphenylacetamide
CID 7899729
4-(1-naphthalen-2-ylethylamino)benzamide
CID 43824500
4-(3-methylbutyl)benzenecarboximidamide
CID 137472926

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-naphthalen-2-ylethyl]-2-(2-phenylethyl)propanediamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-naphthalen-2-ylethyl]-2-(2-phenylethyl)propanediamide (CID 59110646) is N-(4-carbamimidoylphenyl)-N'-[(1S)-1-naphthalen-2-ylethyl]-2-(2-phenylethyl)propanediamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-[(1S)-1-naphthalen-2-ylethyl]-2-(2-phenylethyl)propanediamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-[(1S)-1-naphthalen-2-ylethyl]-2-(2-phenylethyl)propanediamide is [H]/N=C(\N)c1ccc(NC(=O)C(CCc2ccccc2)C(=O)N[C@@H](C)c2ccc3ccccc3c2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-naphthalen-2-ylethyl]-2-(2-phenylethyl)propanediamide?
The InChIKey is BAYYHWPCQPSATE-SVQMELKDSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-20(24-13-12-22-9-5-6-10-25(22)19-24)33-29(35)27(18-11-21-7-3-2-4-8-21)30(36)34-26-16-14-23(15-17-26)28(31)32/h2-10,12-17,19-20,27H,11,18H2,1H3,(H3,31,32)(H,33,35)(H,34,36)/t20-,27?/m0/s1.
What are the key properties of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-naphthalen-2-ylethyl]-2-(2-phenylethyl)propanediamide?
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-naphthalen-2-ylethyl]-2-(2-phenylethyl)propanediamide has a molecular weight of 478.60 g/mol, XLogP of 5.19, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N'-[(1S)-1-naphthalen-2-ylethyl]-2-(2-phenylethyl)propanediamide is sourced from PubChem (CID 59110646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).