N-(4-carbamimidoylphenyl)-N'-[(3-nitrophenyl)methyl]-2-phenylpropanediamide;formic acid

C24H23N5O6 — CID 162119331

IUPACN-(4-carbamimidoylphenyl)-N'-[(3-nitrophenyl)methyl]-2-phenylpropanediamide;formic acid
SMILESO=CO.[H]/N=C(\N)c1ccc(NC(=O)C(C(=O)NCc2cccc([N+](=O)[O-])c2)c2ccccc2)cc1
InChIInChI=1S/C23H21N5O4.CH2O2/c24-21(25)17-9-11-18(12-10-17)27-23(30)20(16-6-2-1-3-7-16)22(29)26-14-15-5-4-8-19(13-15)28(31)32;2-1-3/h1-13,20H,14H2,(H3,24,25)(H,26,29)(H,27,30);1H,(H,2,3)
InChIKeyZHEVIPDGCXWUDD-UHFFFAOYSA-N
MW477.48 g/mol
LogP2.62
Rot. Bonds8

About N-(4-carbamimidoylphenyl)-N'-[(3-nitrophenyl)methyl]-2-phenylpropanediamide;formic acid

N-(4-carbamimidoylphenyl)-N'-[(3-nitrophenyl)methyl]-2-phenylpropanediamide;formic acid (PubChem CID 162119331) has the molecular formula C24H23N5O6 and a molecular weight of 477.48 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-[(3-nitrophenyl)methyl]-2-phenylpropanediamide;formic acid.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N'-[(3-nitrophenyl)methyl]-2-phenylpropanediamide;formic acid
PubChem CID162119331
Molecular FormulaC24H23N5O6
Molecular Weight477.48 g/mol
Exact Mass477.16
IUPAC NameN-(4-carbamimidoylphenyl)-N'-[(3-nitrophenyl)methyl]-2-phenylpropanediamide;formic acid
SMILESO=CO.[H]/N=C(\N)c1ccc(NC(=O)C(C(=O)NCc2cccc([N+](=O)[O-])c2)c2ccccc2)cc1
InChIInChI=1S/C23H21N5O4.CH2O2/c24-21(25)17-9-11-18(12-10-17)27-23(30)20(16-6-2-1-3-7-16)22(29)26-14-15-5-4-8-19(13-15)28(31)32;2-1-3/h1-13,20H,14H2,(H3,24,25)(H,26,29)(H,27,30);1H,(H,2,3)
InChIKeyZHEVIPDGCXWUDD-UHFFFAOYSA-N
XLogP2.62
TPSA188.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-carbamimidoylphenyl)-2-phenyl-N'-[(2-phenylphenyl)methyl]propanediamide
CID 59110621
N-(4-carbamimidoylphenyl)-N'-[(2-chloro-6-phenoxyphenyl)methyl]-2-phenylpropanediamide;formic acid
CID 162107010
N-(4-carbamimidoylphenyl)-2-phenyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)propanediamide
CID 142132970
N'-(4-carbamimidoylphenyl)-N-[(3-phenylphenyl)methyl]propanediamide
CID 59110661
N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide
CID 3396330
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride
CID 70282332
N-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide
CID 59110614
2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid
CID 114898347
(4S)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-2-[(3-nitrophenyl)methylsulfonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 11479217
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide
CID 23283482
(2S)-2-amino-3-methyl-N-[(3-nitrophenyl)methyl]butanamide
CID 55084111

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-[(3-nitrophenyl)methyl]-2-phenylpropanediamide;formic acid?
The IUPAC name of N-(4-carbamimidoylphenyl)-N'-[(3-nitrophenyl)methyl]-2-phenylpropanediamide;formic acid (CID 162119331) is N-(4-carbamimidoylphenyl)-N'-[(3-nitrophenyl)methyl]-2-phenylpropanediamide;formic acid.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-[(3-nitrophenyl)methyl]-2-phenylpropanediamide;formic acid?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-[(3-nitrophenyl)methyl]-2-phenylpropanediamide;formic acid is O=CO.[H]/N=C(\N)c1ccc(NC(=O)C(C(=O)NCc2cccc([N+](=O)[O-])c2)c2ccccc2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-[(3-nitrophenyl)methyl]-2-phenylpropanediamide;formic acid?
The InChIKey is ZHEVIPDGCXWUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4.CH2O2/c24-21(25)17-9-11-18(12-10-17)27-23(30)20(16-6-2-1-3-7-16)22(29)26-14-15-5-4-8-19(13-15)28(31)32;2-1-3/h1-13,20H,14H2,(H3,24,25)(H,26,29)(H,27,30);1H,(H,2,3).
What are the key properties of N-(4-carbamimidoylphenyl)-N'-[(3-nitrophenyl)methyl]-2-phenylpropanediamide;formic acid?
N-(4-carbamimidoylphenyl)-N'-[(3-nitrophenyl)methyl]-2-phenylpropanediamide;formic acid has a molecular weight of 477.48 g/mol, XLogP of 2.62, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N'-[(3-nitrophenyl)methyl]-2-phenylpropanediamide;formic acid is sourced from PubChem (CID 162119331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).