2-chloro-4-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide

C20H20ClN3O4 — CID 55693306

IUPAC2-chloro-4-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(C(=O)N2CCCCC2)c1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H20ClN3O4/c21-18-12-16(24(27)28)7-8-17(18)19(25)22-13-14-5-4-6-15(11-14)20(26)23-9-2-1-3-10-23/h4-8,11-12H,1-3,9-10,13H2,(H,22,25)
InChIKeyRNDQIAWNRKXRJZ-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.80
Rot. Bonds5

About 2-chloro-4-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide

2-chloro-4-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide (PubChem CID 55693306) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide
PubChem CID55693306
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name2-chloro-4-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(C(=O)N2CCCCC2)c1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H20ClN3O4/c21-18-12-16(24(27)28)7-8-17(18)19(25)22-13-14-5-4-6-15(11-14)20(26)23-9-2-1-3-10-23/h4-8,11-12H,1-3,9-10,13H2,(H,22,25)
InChIKeyRNDQIAWNRKXRJZ-UHFFFAOYSA-N
XLogP3.80
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.80
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

1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075850
N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46466970
N-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 42756992
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide
CID 60616143
2-(2-cyanophenyl)sulfanyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 39474944
2-methyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]-5-piperidin-1-ylsulfonylbenzamide
CID 55693333
4-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 32627467
2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8532984
2-chloro-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-nitrobenzamide
CID 60550178
2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide
CID 3752106
2-chloro-N-[(2-hydroxyphenyl)methyl]-4-nitrobenzamide
CID 115598875

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide (CID 55693306) is 2-chloro-4-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide is O=C(NCc1cccc(C(=O)N2CCCCC2)c1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide?
The InChIKey is RNDQIAWNRKXRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c21-18-12-16(24(27)28)7-8-17(18)19(25)22-13-14-5-4-6-15(11-14)20(26)23-9-2-1-3-10-23/h4-8,11-12H,1-3,9-10,13H2,(H,22,25).
What are the key properties of 2-chloro-4-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide?
2-chloro-4-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide has a molecular weight of 401.85 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide is sourced from PubChem (CID 55693306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).