N-(4-carbamimidoylphenyl)-N'-[1-(4-chlorophenyl)propan-2-yl]-2-(2-phenylethyl)propanediamide;formic acid

C28H31ClN4O4 — CID 158158148

IUPACN-(4-carbamimidoylphenyl)-N'-[1-(4-chlorophenyl)propan-2-yl]-2-(2-phenylethyl)propanediamide;formic acid
SMILESO=CO.[H]/N=C(\N)c1ccc(NC(=O)C(CCc2ccccc2)C(=O)NC(C)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H29ClN4O2.CH2O2/c1-18(17-20-7-12-22(28)13-8-20)31-26(33)24(16-9-19-5-3-2-4-6-19)27(34)32-23-14-10-21(11-15-23)25(29)30;2-1-3/h2-8,10-15,18,24H,9,16-17H2,1H3,(H3,29,30)(H,31,33)(H,32,34);1H,(H,2,3)
InChIKeyFVYGOIYSMRXFHZ-UHFFFAOYSA-N
MW523.03 g/mol
LogP4.26
Rot. Bonds10

About N-(4-carbamimidoylphenyl)-N'-[1-(4-chlorophenyl)propan-2-yl]-2-(2-phenylethyl)propanediamide;formic acid

N-(4-carbamimidoylphenyl)-N'-[1-(4-chlorophenyl)propan-2-yl]-2-(2-phenylethyl)propanediamide;formic acid (PubChem CID 158158148) has the molecular formula C28H31ClN4O4 and a molecular weight of 523.03 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-[1-(4-chlorophenyl)propan-2-yl]-2-(2-phenylethyl)propanediamide;formic acid.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N'-[1-(4-chlorophenyl)propan-2-yl]-2-(2-phenylethyl)propanediamide;formic acid
PubChem CID158158148
Molecular FormulaC28H31ClN4O4
Molecular Weight523.03 g/mol
Exact Mass522.20
IUPAC NameN-(4-carbamimidoylphenyl)-N'-[1-(4-chlorophenyl)propan-2-yl]-2-(2-phenylethyl)propanediamide;formic acid
SMILESO=CO.[H]/N=C(\N)c1ccc(NC(=O)C(CCc2ccccc2)C(=O)NC(C)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H29ClN4O2.CH2O2/c1-18(17-20-7-12-22(28)13-8-20)31-26(33)24(16-9-19-5-3-2-4-6-19)27(34)32-23-14-10-21(11-15-23)25(29)30;2-1-3/h2-8,10-15,18,24H,9,16-17H2,1H3,(H3,29,30)(H,31,33)(H,32,34);1H,(H,2,3)
InChIKeyFVYGOIYSMRXFHZ-UHFFFAOYSA-N
XLogP4.26
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 54.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide
CID 59110600
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
N-(4-carbamimidoylphenyl)-N'-[(1R)-1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-2-(2-phenylethyl)propanediamide
CID 142132973
benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate
CID 59110673
N-(4-chlorophenyl)-N'-[(2R)-4-phenylbutan-2-yl]butanediamide
CID 7316762
N-(4-chlorophenyl)-N'-[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7316761
(2S)-N-(4-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 793554
1-(4-carbamimidoylphenyl)-3-(4-chlorophenyl)urea
CID 2014
4-(carbamoylamino)-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 26013431
2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide
CID 143157334
4-[2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]benzenecarboximidamide
CID 57167650

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-[1-(4-chlorophenyl)propan-2-yl]-2-(2-phenylethyl)propanediamide;formic acid?
The IUPAC name of N-(4-carbamimidoylphenyl)-N'-[1-(4-chlorophenyl)propan-2-yl]-2-(2-phenylethyl)propanediamide;formic acid (CID 158158148) is N-(4-carbamimidoylphenyl)-N'-[1-(4-chlorophenyl)propan-2-yl]-2-(2-phenylethyl)propanediamide;formic acid.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-[1-(4-chlorophenyl)propan-2-yl]-2-(2-phenylethyl)propanediamide;formic acid?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-[1-(4-chlorophenyl)propan-2-yl]-2-(2-phenylethyl)propanediamide;formic acid is O=CO.[H]/N=C(\N)c1ccc(NC(=O)C(CCc2ccccc2)C(=O)NC(C)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-[1-(4-chlorophenyl)propan-2-yl]-2-(2-phenylethyl)propanediamide;formic acid?
The InChIKey is FVYGOIYSMRXFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2.CH2O2/c1-18(17-20-7-12-22(28)13-8-20)31-26(33)24(16-9-19-5-3-2-4-6-19)27(34)32-23-14-10-21(11-15-23)25(29)30;2-1-3/h2-8,10-15,18,24H,9,16-17H2,1H3,(H3,29,30)(H,31,33)(H,32,34);1H,(H,2,3).
What are the key properties of N-(4-carbamimidoylphenyl)-N'-[1-(4-chlorophenyl)propan-2-yl]-2-(2-phenylethyl)propanediamide;formic acid?
N-(4-carbamimidoylphenyl)-N'-[1-(4-chlorophenyl)propan-2-yl]-2-(2-phenylethyl)propanediamide;formic acid has a molecular weight of 523.03 g/mol, XLogP of 4.26, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N'-[1-(4-chlorophenyl)propan-2-yl]-2-(2-phenylethyl)propanediamide;formic acid is sourced from PubChem (CID 158158148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).