N-cyclohexyl-N-ethyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

C21H31N3O3 — CID 18204669

IUPACN-cyclohexyl-N-ethyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCCN(C(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C21H31N3O3/c1-3-23(18-7-5-4-6-8-18)21(25)17-9-10-19(20(15-17)24(26)27)22-13-11-16(2)12-14-22/h9-10,15-16,18H,3-8,11-14H2,1-2H3
InChIKeyZWTYLMCIKWOKCM-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.63
Rot. Bonds5

About N-cyclohexyl-N-ethyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

N-cyclohexyl-N-ethyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 18204669) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-cyclohexyl-N-ethyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-cyclohexyl-N-ethyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
PubChem CID18204669
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC NameN-cyclohexyl-N-ethyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCCN(C(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C21H31N3O3/c1-3-23(18-7-5-4-6-8-18)21(25)17-9-10-19(20(15-17)24(26)27)22-13-11-16(2)12-14-22/h9-10,15-16,18H,3-8,11-14H2,1-2H3
InChIKeyZWTYLMCIKWOKCM-UHFFFAOYSA-N
XLogP4.63
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
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-cyclopropyl-N-(4-methylcyclohexyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55594956
2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid
CID 119346119
N-cyclohexyl-N-methyl-4-morpholin-4-yl-3-nitrobenzamide
CID 2969969
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide
CID 2960327
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638
N-cyclopentyl-N-ethyl-3-fluoro-4-nitrobenzamide
CID 62680746
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27788279
(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365017
N,N-dimethyl-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 25347780
(2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid
CID 122114674

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-ethyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-cyclohexyl-N-ethyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (CID 18204669) is N-cyclohexyl-N-ethyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-cyclohexyl-N-ethyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-cyclohexyl-N-ethyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is CCN(C(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-ethyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The InChIKey is ZWTYLMCIKWOKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-3-23(18-7-5-4-6-8-18)21(25)17-9-10-19(20(15-17)24(26)27)22-13-11-16(2)12-14-22/h9-10,15-16,18H,3-8,11-14H2,1-2H3.
What are the key properties of N-cyclohexyl-N-ethyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
N-cyclohexyl-N-ethyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 373.50 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-ethyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 18204669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).