2-chloro-N-[2-[methyl(3-phenylpropyl)carbamoyl]phenyl]-4-nitrobenzamide

C24H22ClN3O4 — CID 55961225

IUPAC2-chloro-N-[2-[methyl(3-phenylpropyl)carbamoyl]phenyl]-4-nitrobenzamide
SMILESCN(CCCc1ccccc1)C(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C24H22ClN3O4/c1-27(15-7-10-17-8-3-2-4-9-17)24(30)20-11-5-6-12-22(20)26-23(29)19-14-13-18(28(31)32)16-21(19)25/h2-6,8-9,11-14,16H,7,10,15H2,1H3,(H,26,29)
InChIKeySWBNTNGLGZDRQD-UHFFFAOYSA-N
MW451.91 g/mol
LogP5.21
Rot. Bonds8

About 2-chloro-N-[2-[methyl(3-phenylpropyl)carbamoyl]phenyl]-4-nitrobenzamide

2-chloro-N-[2-[methyl(3-phenylpropyl)carbamoyl]phenyl]-4-nitrobenzamide (PubChem CID 55961225) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is 2-chloro-N-[2-[methyl(3-phenylpropyl)carbamoyl]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[methyl(3-phenylpropyl)carbamoyl]phenyl]-4-nitrobenzamide
PubChem CID55961225
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC Name2-chloro-N-[2-[methyl(3-phenylpropyl)carbamoyl]phenyl]-4-nitrobenzamide
SMILESCN(CCCc1ccccc1)C(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C24H22ClN3O4/c1-27(15-7-10-17-8-3-2-4-9-17)24(30)20-11-5-6-12-22(20)26-23(29)19-14-13-18(28(31)32)16-21(19)25/h2-6,8-9,11-14,16H,7,10,15H2,1H3,(H,26,29)
InChIKeySWBNTNGLGZDRQD-UHFFFAOYSA-N
XLogP5.21
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.91
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[3-(N-methylanilino)propylcarbamoyl]phenyl]-4-nitrobenzamide
CID 29239514
2-chloro-N-[2-[methyl(thiophen-2-ylmethyl)carbamoyl]phenyl]-4-nitrobenzamide
CID 38741321
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide
CID 30898786
2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879
2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
CID 26549686
2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide
CID 24675881
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid
CID 28671552
(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 18291785
phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794880
(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43012370
2-chloro-4-nitro-N-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]benzamide
CID 36769210

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[methyl(3-phenylpropyl)carbamoyl]phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-[methyl(3-phenylpropyl)carbamoyl]phenyl]-4-nitrobenzamide (CID 55961225) is 2-chloro-N-[2-[methyl(3-phenylpropyl)carbamoyl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[methyl(3-phenylpropyl)carbamoyl]phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-[methyl(3-phenylpropyl)carbamoyl]phenyl]-4-nitrobenzamide is CN(CCCc1ccccc1)C(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[2-[methyl(3-phenylpropyl)carbamoyl]phenyl]-4-nitrobenzamide?
The InChIKey is SWBNTNGLGZDRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c1-27(15-7-10-17-8-3-2-4-9-17)24(30)20-11-5-6-12-22(20)26-23(29)19-14-13-18(28(31)32)16-21(19)25/h2-6,8-9,11-14,16H,7,10,15H2,1H3,(H,26,29).
What are the key properties of 2-chloro-N-[2-[methyl(3-phenylpropyl)carbamoyl]phenyl]-4-nitrobenzamide?
2-chloro-N-[2-[methyl(3-phenylpropyl)carbamoyl]phenyl]-4-nitrobenzamide has a molecular weight of 451.91 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[methyl(3-phenylpropyl)carbamoyl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 55961225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).