2-chloro-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-nitrobenzamide

C22H19ClN4O4 — CID 60550178

IUPAC2-chloro-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-nitrobenzamide
SMILESCc1cccc(NC(=O)Nc2cccc(CNC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2)c1
InChIInChI=1S/C22H19ClN4O4/c1-14-4-2-6-16(10-14)25-22(29)26-17-7-3-5-15(11-17)13-24-21(28)19-9-8-18(27(30)31)12-20(19)23/h2-12H,13H2,1H3,(H,24,28)(H2,25,26,29)
InChIKeyLBRLCDZERGPQQM-UHFFFAOYSA-N
MW438.87 g/mol
LogP5.13
Rot. Bonds6

About 2-chloro-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-nitrobenzamide

2-chloro-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-nitrobenzamide (PubChem CID 60550178) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is 2-chloro-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-nitrobenzamide
PubChem CID60550178
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name2-chloro-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-nitrobenzamide
SMILESCc1cccc(NC(=O)Nc2cccc(CNC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2)c1
InChIInChI=1S/C22H19ClN4O4/c1-14-4-2-6-16(10-14)25-22(29)26-17-7-3-5-15(11-17)13-24-21(28)19-9-8-18(27(30)31)12-20(19)23/h2-12H,13H2,1H3,(H,24,28)(H2,25,26,29)
InChIKeyLBRLCDZERGPQQM-UHFFFAOYSA-N
XLogP5.13
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.87
LogP ≤ 55.13
H-Bond Donors ≤ 53
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-4-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 99835975
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
CID 27677741
2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide
CID 103803534
2-chloro-4-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 55693306
2-chloro-N-[(2-hydroxyphenyl)methyl]-4-nitrobenzamide
CID 115598875
4-amino-2-chloro-N-[(3-methylphenyl)methyl]benzamide
CID 28748811
2-chloro-6-[(3-methylphenyl)carbamoyl]-4-nitrophenolate
CID 7038381
(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 7722284
2,4-dichloro-N-[(4-nitrophenyl)methyl]benzamide
CID 51289387
2-chloro-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzamide
CID 63372813
2-chloro-N-(3-fluoro-5-methylphenyl)-4-nitrobenzamide
CID 79044512
4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide
CID 55957153

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-nitrobenzamide (CID 60550178) is 2-chloro-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-nitrobenzamide is Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2)c1.
What is the InChIKey of 2-chloro-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-nitrobenzamide?
The InChIKey is LBRLCDZERGPQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-14-4-2-6-16(10-14)25-22(29)26-17-7-3-5-15(11-17)13-24-21(28)19-9-8-18(27(30)31)12-20(19)23/h2-12H,13H2,1H3,(H,24,28)(H2,25,26,29).
What are the key properties of 2-chloro-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-nitrobenzamide?
2-chloro-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-nitrobenzamide has a molecular weight of 438.87 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 60550178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).