2-chloro-N-[2-(4-methyl-1,4-diazepan-1-yl)-5-nitrophenyl]benzamide

C19H21ClN4O3 — CID 71719508

IUPAC2-chloro-N-[2-(4-methyl-1,4-diazepan-1-yl)-5-nitrophenyl]benzamide
SMILESCN1CCCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C19H21ClN4O3/c1-22-9-4-10-23(12-11-22)18-8-7-14(24(26)27)13-17(18)21-19(25)15-5-2-3-6-16(15)20/h2-3,5-8,13H,4,9-12H2,1H3,(H,21,25)
InChIKeyKGNCUTSDWNMVFL-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.64
Rot. Bonds4

About 2-chloro-N-[2-(4-methyl-1,4-diazepan-1-yl)-5-nitrophenyl]benzamide

2-chloro-N-[2-(4-methyl-1,4-diazepan-1-yl)-5-nitrophenyl]benzamide (PubChem CID 71719508) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-methyl-1,4-diazepan-1-yl)-5-nitrophenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-methyl-1,4-diazepan-1-yl)-5-nitrophenyl]benzamide
PubChem CID71719508
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name2-chloro-N-[2-(4-methyl-1,4-diazepan-1-yl)-5-nitrophenyl]benzamide
SMILESCN1CCCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C19H21ClN4O3/c1-22-9-4-10-23(12-11-22)18-8-7-14(24(26)27)13-17(18)21-19(25)15-5-2-3-6-16(15)20/h2-3,5-8,13H,4,9-12H2,1H3,(H,21,25)
InChIKeyKGNCUTSDWNMVFL-UHFFFAOYSA-N
XLogP3.64
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
CID 2965786
2-chloro-N-(5-chloro-2-piperidin-1-ylphenyl)-4-nitrobenzamide
CID 7922555
2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 2981763
3-[(2-chlorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285198
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 26900785
N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
CID 2966063
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide
CID 4876103
4-fluoro-3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
CID 127046421
4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 35355020
2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28674273
N-(2,5-dichlorophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 2946572
2-chloro-N-(3-chloro-2-pyrrolidin-1-ylphenyl)-4-nitrobenzamide
CID 5034506

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-methyl-1,4-diazepan-1-yl)-5-nitrophenyl]benzamide?
The IUPAC name of 2-chloro-N-[2-(4-methyl-1,4-diazepan-1-yl)-5-nitrophenyl]benzamide (CID 71719508) is 2-chloro-N-[2-(4-methyl-1,4-diazepan-1-yl)-5-nitrophenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-methyl-1,4-diazepan-1-yl)-5-nitrophenyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-(4-methyl-1,4-diazepan-1-yl)-5-nitrophenyl]benzamide is CN1CCCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[2-(4-methyl-1,4-diazepan-1-yl)-5-nitrophenyl]benzamide?
The InChIKey is KGNCUTSDWNMVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-22-9-4-10-23(12-11-22)18-8-7-14(24(26)27)13-17(18)21-19(25)15-5-2-3-6-16(15)20/h2-3,5-8,13H,4,9-12H2,1H3,(H,21,25).
What are the key properties of 2-chloro-N-[2-(4-methyl-1,4-diazepan-1-yl)-5-nitrophenyl]benzamide?
2-chloro-N-[2-(4-methyl-1,4-diazepan-1-yl)-5-nitrophenyl]benzamide has a molecular weight of 388.86 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-methyl-1,4-diazepan-1-yl)-5-nitrophenyl]benzamide is sourced from PubChem (CID 71719508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).