N-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide

C25H24N4O2 — CID 59110614

IUPACN-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(C(=O)NC2Cc3ccccc3C2)c2ccccc2)cc1
InChIInChI=1S/C25H24N4O2/c26-23(27)17-10-12-20(13-11-17)28-24(30)22(16-6-2-1-3-7-16)25(31)29-21-14-18-8-4-5-9-19(18)15-21/h1-13,21-22H,14-15H2,(H3,26,27)(H,28,30)(H,29,31)
InChIKeyBCPMZHFSUPUYBC-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.98
Rot. Bonds6

About N-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide

N-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide (PubChem CID 59110614) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide
PubChem CID59110614
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC NameN-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(C(=O)NC2Cc3ccccc3C2)c2ccccc2)cc1
InChIInChI=1S/C25H24N4O2/c26-23(27)17-10-12-20(13-11-17)28-24(30)22(16-6-2-1-3-7-16)25(31)29-21-14-18-8-4-5-9-19(18)15-21/h1-13,21-22H,14-15H2,(H3,26,27)(H,28,30)(H,29,31)
InChIKeyBCPMZHFSUPUYBC-UHFFFAOYSA-N
XLogP2.98
TPSA108.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.98
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)-2-phenyl-N'-[(2-phenylphenyl)methyl]propanediamide
CID 59110621
N-(4-carbamimidoylphenyl)-2-phenyl-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanediamide
CID 59110644
N-(4-carbamimidoylphenyl)-2-phenyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)propanediamide
CID 142132970
N-(4-carbamimidoylphenyl)-N'-[(3-nitrophenyl)methyl]-2-phenylpropanediamide;formic acid
CID 162119331
N-(4-carbamimidoylphenyl)-N'-[(2-chloro-6-phenoxyphenyl)methyl]-2-phenylpropanediamide;formic acid
CID 162107010
N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide
CID 143855441
benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate
CID 59110673
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
N-(4-carbamimidoylphenyl)naphthalene-2-carboxamide
CID 151305092
N-[1-(4-carbamimidoylanilino)-1-oxo-3-phenylpropan-2-yl]-N-(cyclohexylmethyl)benzamide
CID 73296797
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544
2-amino-N-(2,3-dihydro-1H-inden-2-yl)propanamide
CID 14599683

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide (CID 59110614) is N-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide is [H]/N=C(\N)c1ccc(NC(=O)C(C(=O)NC2Cc3ccccc3C2)c2ccccc2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide?
The InChIKey is BCPMZHFSUPUYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c26-23(27)17-10-12-20(13-11-17)28-24(30)22(16-6-2-1-3-7-16)25(31)29-21-14-18-8-4-5-9-19(18)15-21/h1-13,21-22H,14-15H2,(H3,26,27)(H,28,30)(H,29,31).
What are the key properties of N-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide?
N-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide has a molecular weight of 412.49 g/mol, XLogP of 2.98, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide is sourced from PubChem (CID 59110614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).