N-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide

C15H14ClN3O3 — CID 9082110

IUPACN-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)NCc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClN3O3/c1-17-13-6-5-11(8-14(13)19(21)22)15(20)18-9-10-3-2-4-12(16)7-10/h2-8,17H,9H2,1H3,(H,18,20)
InChIKeyISVBSTIANAASRQ-UHFFFAOYSA-N
MW319.75 g/mol
LogP3.22
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide

N-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide (PubChem CID 9082110) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
PubChem CID9082110
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC NameN-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)NCc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClN3O3/c1-17-13-6-5-11(8-14(13)19(21)22)15(20)18-9-10-3-2-4-12(16)7-10/h2-8,17H,9H2,1H3,(H,18,20)
InChIKeyISVBSTIANAASRQ-UHFFFAOYSA-N
XLogP3.22
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 53.22
H-Bond Donors ≤ 52
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

N-[(3-chlorophenyl)methyl]-4-(2-hydroxyethylamino)-3-nitrobenzamide
CID 9323987
N-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide
CID 60515221
N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
CID 7406793
3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid
CID 108745366
N'-(4-chlorobenzoyl)-4-(methylamino)-3-nitrobenzohydrazide
CID 9431711
N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 27838571
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide
CID 33451394
N-[(3-chlorophenyl)methyl]-3-hydroxy-4-methylbenzamide
CID 60699247
4-(methylamino)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzamide
CID 47050214
N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide
CID 27660355
4-methoxy-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 7749788

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide (CID 9082110) is N-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide is CNc1ccc(C(=O)NCc2cccc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide?
The InChIKey is ISVBSTIANAASRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c1-17-13-6-5-11(8-14(13)19(21)22)15(20)18-9-10-3-2-4-12(16)7-10/h2-8,17H,9H2,1H3,(H,18,20).
What are the key properties of N-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide?
N-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide has a molecular weight of 319.75 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide is sourced from PubChem (CID 9082110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).