5-chloro-N-methyl-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide

C14H18ClN3O3 — CID 62547833

IUPAC5-chloro-N-methyl-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide
SMILESCN1CCCC(N(C)C(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18ClN3O3/c1-16-7-3-4-11(9-16)17(2)14(19)12-8-10(15)5-6-13(12)18(20)21/h5-6,8,11H,3-4,7,9H2,1-2H3
InChIKeyKVGZOIBSKQYTIE-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.41
Rot. Bonds3

About 5-chloro-N-methyl-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide

5-chloro-N-methyl-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide (PubChem CID 62547833) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 5-chloro-N-methyl-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-methyl-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide
PubChem CID62547833
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name5-chloro-N-methyl-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide
SMILESCN1CCCC(N(C)C(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18ClN3O3/c1-16-7-3-4-11(9-16)17(2)14(19)12-8-10(15)5-6-13(12)18(20)21/h5-6,8,11H,3-4,7,9H2,1-2H3
InChIKeyKVGZOIBSKQYTIE-UHFFFAOYSA-N
XLogP2.41
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.41
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

4-chloro-2-hydroxy-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 62546983
5-chloro-N-methyl-2-nitro-N-(oxan-4-yl)benzamide
CID 43611011
5-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzamide
CID 43602217
4-amino-N-methyl-N-(1-methylpiperidin-3-yl)-3-nitrobenzamide
CID 62540889
2-ethylsulfanyl-N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-5-nitrobenzamide
CID 97330083
5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid
CID 160700642
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
5-chloro-N-cyclobutyl-2-fluoro-N-methylbenzamide
CID 115649144
6-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114404042
(5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204730
5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline
CID 62656010

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-methyl-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide (CID 62547833) is 5-chloro-N-methyl-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-methyl-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-methyl-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide is CN1CCCC(N(C)C(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 5-chloro-N-methyl-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide?
The InChIKey is KVGZOIBSKQYTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-16-7-3-4-11(9-16)17(2)14(19)12-8-10(15)5-6-13(12)18(20)21/h5-6,8,11H,3-4,7,9H2,1-2H3.
What are the key properties of 5-chloro-N-methyl-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide?
5-chloro-N-methyl-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide has a molecular weight of 311.77 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 62547833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).