N-(4-chlorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide

C25H19ClN2O3 — CID 146504363

IUPACN-(4-chlorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide
SMILESO=C1C=C(NC(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C25H19ClN2O3/c26-17-10-12-18(13-11-17)27-25(31)22(14-16-6-2-1-3-7-16)28-21-15-23(29)19-8-4-5-9-20(19)24(21)30/h1-13,15,22,28H,14H2,(H,27,31)
InChIKeyKFZWPBMLBZAOAI-UHFFFAOYSA-N
MW430.89 g/mol
LogP4.44
Rot. Bonds6

About N-(4-chlorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide

N-(4-chlorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide (PubChem CID 146504363) has the molecular formula C25H19ClN2O3 and a molecular weight of 430.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide
PubChem CID146504363
Molecular FormulaC25H19ClN2O3
Molecular Weight430.89 g/mol
Exact Mass430.11
IUPAC NameN-(4-chlorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide
SMILESO=C1C=C(NC(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C25H19ClN2O3/c26-17-10-12-18(13-11-17)27-25(31)22(14-16-6-2-1-3-7-16)28-21-15-23(29)19-8-4-5-9-20(19)24(21)30/h1-13,15,22,28H,14H2,(H,27,31)
InChIKeyKFZWPBMLBZAOAI-UHFFFAOYSA-N
XLogP4.44
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide
CID 175111130
N-(4-bromo-3-fluorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide
CID 175112988
(2S)-N-(4-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 793554
2-[(4-chlorophenyl)sulfonylamino]-N-(4-ethylphenyl)-3-phenylpropanamide
CID 5108228
(2R)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40931965
5-chloro-N-[(2R)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-2-hydroxybenzamide
CID 46863371
(2R)-N-(3,5-dimethylphenyl)-2-[(1-oxo-4H-naphthalen-2-yl)amino]-3-phenylpropanamide
CID 163763203
(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide
CID 41374475
(2R)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540829
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
(2R)-N-(4-chlorophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537449
2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-(2-phenylphenyl)propanamide
CID 42697365

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide (CID 146504363) is N-(4-chlorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide is O=C1C=C(NC(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)C(=O)c2ccccc21.
What is the InChIKey of N-(4-chlorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide?
The InChIKey is KFZWPBMLBZAOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O3/c26-17-10-12-18(13-11-17)27-25(31)22(14-16-6-2-1-3-7-16)28-21-15-23(29)19-8-4-5-9-20(19)24(21)30/h1-13,15,22,28H,14H2,(H,27,31).
What are the key properties of N-(4-chlorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide?
N-(4-chlorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide has a molecular weight of 430.89 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide is sourced from PubChem (CID 146504363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).