N-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide

C33H34N4O2 — CID 59110600

IUPACN-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(CCc2ccccc2)C(=O)NC(Cc2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C33H34N4O2/c1-23-12-14-25(15-13-23)22-30(26-10-6-3-7-11-26)37-33(39)29(21-16-24-8-4-2-5-9-24)32(38)36-28-19-17-27(18-20-28)31(34)35/h2-15,17-20,29-30H,16,21-22H2,1H3,(H3,34,35)(H,36,38)(H,37,39)
InChIKeySANHMEDWNJHTLH-UHFFFAOYSA-N
MW518.66 g/mol
LogP5.57
Rot. Bonds11

About N-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide

N-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide (PubChem CID 59110600) has the molecular formula C33H34N4O2 and a molecular weight of 518.66 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide
PubChem CID59110600
Molecular FormulaC33H34N4O2
Molecular Weight518.66 g/mol
Exact Mass518.27
IUPAC NameN-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(CCc2ccccc2)C(=O)NC(Cc2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C33H34N4O2/c1-23-12-14-25(15-13-23)22-30(26-10-6-3-7-11-26)37-33(39)29(21-16-24-8-4-2-5-9-24)32(38)36-28-19-17-27(18-20-28)31(34)35/h2-15,17-20,29-30H,16,21-22H2,1H3,(H3,34,35)(H,36,38)(H,37,39)
InChIKeySANHMEDWNJHTLH-UHFFFAOYSA-N
XLogP5.57
TPSA108.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.57
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-(4-carbamimidoylphenyl)-N'-[1-(4-chlorophenyl)propan-2-yl]-2-(2-phenylethyl)propanediamide;formic acid
CID 158158148
N-[(1S)-1-(4-bromophenyl)ethyl]-N'-(4-carbamimidoylphenyl)-2-(2-phenylethyl)propanediamide
CID 59110641
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-naphthalen-2-ylethyl]-2-(2-phenylethyl)propanediamide
CID 59110646
benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate
CID 59110673
N-(4-carbamimidoylphenyl)-N'-[(1R)-1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-2-(2-phenylethyl)propanediamide
CID 142132973
2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide
CID 143157334
N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-phenylpropanediamide
CID 23519912
3-(benzylsulfonylamino)-N-(4-carbamimidoylphenyl)-3-phenylpropanamide
CID 20976650
ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid
CID 11222781
2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide
CID 15521687
4-(methylaminomethyl)benzenecarboximidamide;N-[3-[4-[3-[4-[3-(4-methylanilino)-3-oxopropyl]piperazin-1-yl]propanoylamino]phenyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]-4-phenylbutanamide
CID 144503328

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide (CID 59110600) is N-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide is [H]/N=C(\N)c1ccc(NC(=O)C(CCc2ccccc2)C(=O)NC(Cc2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide?
The InChIKey is SANHMEDWNJHTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O2/c1-23-12-14-25(15-13-23)22-30(26-10-6-3-7-11-26)37-33(39)29(21-16-24-8-4-2-5-9-24)32(38)36-28-19-17-27(18-20-28)31(34)35/h2-15,17-20,29-30H,16,21-22H2,1H3,(H3,34,35)(H,36,38)(H,37,39).
What are the key properties of N-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide?
N-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide has a molecular weight of 518.66 g/mol, XLogP of 5.57, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide is sourced from PubChem (CID 59110600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).