2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide

C15H21N3O3 — CID 79117750

IUPAC2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
SMILESCNC1CCC(NC(=O)c2cccc([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C15H21N3O3/c1-10-13(4-3-5-14(10)18(20)21)15(19)17-12-8-6-11(16-2)7-9-12/h3-5,11-12,16H,6-9H2,1-2H3,(H,17,19)
InChIKeyYHRICXLPKVLQOL-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.16
Rot. Bonds4

About 2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide

2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide (PubChem CID 79117750) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
PubChem CID79117750
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
SMILESCNC1CCC(NC(=O)c2cccc([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C15H21N3O3/c1-10-13(4-3-5-14(10)18(20)21)15(19)17-12-8-6-11(16-2)7-9-12/h3-5,11-12,16H,6-9H2,1-2H3,(H,17,19)
InChIKeyYHRICXLPKVLQOL-UHFFFAOYSA-N
XLogP2.16
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.16
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-(4-aminocyclohexyl)-2-methyl-3-nitrobenzamide;hydrochloride
CID 119474933
2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119386306
2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride
CID 120602042
2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide
CID 2235548
N-cyclopropyl-2-(cyclopropylamino)-3-nitrobenzamide
CID 67433398
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
N-cyclopropyl-3-nitro-2-(propylamino)benzamide
CID 112580551
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide
CID 6952825
2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide
CID 755948
2-amino-N-(4-ethylcyclohexyl)-3-nitrobenzamide
CID 115678620
2-chloro-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
CID 104966705
1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine
CID 79110564

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide (CID 79117750) is 2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide is CNC1CCC(NC(=O)c2cccc([N+](=O)[O-])c2C)CC1.
What is the InChIKey of 2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide?
The InChIKey is YHRICXLPKVLQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10-13(4-3-5-14(10)18(20)21)15(19)17-12-8-6-11(16-2)7-9-12/h3-5,11-12,16H,6-9H2,1-2H3,(H,17,19).
What are the key properties of 2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide?
2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide has a molecular weight of 291.35 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide is sourced from PubChem (CID 79117750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).