[3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone

C14H18ClN3O3 — CID 62172221

IUPAC[3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone
SMILESCNc1c(Cl)cc(C(=O)N2CCCC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClN3O3/c1-9-4-3-5-17(8-9)14(19)10-6-11(15)13(16-2)12(7-10)18(20)21/h6-7,9,16H,3-5,8H2,1-2H3
InChIKeyOSODPNVJCGBWDF-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.16
Rot. Bonds3

About [3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone

[3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 62172221) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is [3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone
PubChem CID62172221
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name[3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone
SMILESCNc1c(Cl)cc(C(=O)N2CCCC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClN3O3/c1-9-4-3-5-17(8-9)14(19)10-6-11(15)13(16-2)12(7-10)18(20)21/h6-7,9,16H,3-5,8H2,1-2H3
InChIKeyOSODPNVJCGBWDF-UHFFFAOYSA-N
XLogP3.16
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.16
H-Bond Donors ≤ 51
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'}

Analyze [3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 62173229
[3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62170769
(4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62160321
(3-chloro-4-hydrazinyl-5-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62237135
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
(3-chloro-4-hydrazinyl-5-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 62234108
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
(3-chloro-4-hydroxyphenyl)-(3-methylpiperidin-1-yl)methanone
CID 18105294
3-chloro-N-(cyclopropylmethyl)-N-methyl-4-(methylamino)-5-nitrobenzamide
CID 62181841
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
[3-methoxy-4-(methylamino)-5-nitrophenyl]-piperidin-1-ylmethanone
CID 154359204
(3-methylpiperidin-1-yl)-(2,3,4-trifluoro-5-nitrophenyl)methanone
CID 110317049

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone (CID 62172221) is [3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone is CNc1c(Cl)cc(C(=O)N2CCCC(C)C2)cc1[N+](=O)[O-].
What is the InChIKey of [3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is OSODPNVJCGBWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-9-4-3-5-17(8-9)14(19)10-6-11(15)13(16-2)12(7-10)18(20)21/h6-7,9,16H,3-5,8H2,1-2H3.
What are the key properties of [3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone?
[3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 311.77 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 62172221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).