3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide

C18H17Cl2N3O3 — CID 50881507

IUPAC3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide
SMILESO=C(Nc1cc(N2CCCCC2)c([N+](=O)[O-])cc1Cl)c1cccc(Cl)c1
InChIInChI=1S/C18H17Cl2N3O3/c19-13-6-4-5-12(9-13)18(24)21-15-11-16(22-7-2-1-3-8-22)17(23(25)26)10-14(15)20/h4-6,9-11H,1-3,7-8H2,(H,21,24)
InChIKeyMDNKFFVTMSTLDW-UHFFFAOYSA-N
MW394.26 g/mol
LogP5.14
Rot. Bonds4

About 3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide

3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide (PubChem CID 50881507) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is 3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide
PubChem CID50881507
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC Name3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide
SMILESO=C(Nc1cc(N2CCCCC2)c([N+](=O)[O-])cc1Cl)c1cccc(Cl)c1
InChIInChI=1S/C18H17Cl2N3O3/c19-13-6-4-5-12(9-13)18(24)21-15-11-16(22-7-2-1-3-8-22)17(23(25)26)10-14(15)20/h4-6,9-11H,1-3,7-8H2,(H,21,24)
InChIKeyMDNKFFVTMSTLDW-UHFFFAOYSA-N
XLogP5.14
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.26
LogP ≤ 55.14
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'}

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Related Compounds

3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide
CID 50881453
3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide
CID 50881515
N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)-3-methoxybenzamide
CID 50881808
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115
N-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide
CID 50881799
3-chloro-N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]benzamide
CID 50881478
N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)-2-methoxybenzamide
CID 50881821
4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7914727
3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide
CID 50881487
N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)-2-phenoxyacetamide
CID 50881707
N-(3-chloro-2-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2972706
2,4-dichloro-N-(2-chloro-5-morpholin-4-yl-4-nitrophenyl)benzamide
CID 50881444

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide?
The IUPAC name of 3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide (CID 50881507) is 3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide.
What is the SMILES notation for 3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide?
The canonical SMILES for 3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide is O=C(Nc1cc(N2CCCCC2)c([N+](=O)[O-])cc1Cl)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide?
The InChIKey is MDNKFFVTMSTLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c19-13-6-4-5-12(9-13)18(24)21-15-11-16(22-7-2-1-3-8-22)17(23(25)26)10-14(15)20/h4-6,9-11H,1-3,7-8H2,(H,21,24).
What are the key properties of 3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide?
3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide has a molecular weight of 394.26 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide is sourced from PubChem (CID 50881507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).