N-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide

C20H20ClN3O4 — CID 55688878

IUPACN-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C20H20ClN3O4/c1-13-4-2-3-5-16(13)19(25)22-14-8-10-23(11-9-14)20(26)17-12-15(24(27)28)6-7-18(17)21/h2-7,12,14H,8-11H2,1H3,(H,22,25)
InChIKeyOSKNFCILGZJWTC-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.59
Rot. Bonds4

About N-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide

N-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide (PubChem CID 55688878) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is N-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide
PubChem CID55688878
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC NameN-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C20H20ClN3O4/c1-13-4-2-3-5-16(13)19(25)22-14-8-10-23(11-9-14)20(26)17-12-15(24(27)28)6-7-18(17)21/h2-7,12,14H,8-11H2,1H3,(H,22,25)
InChIKeyOSKNFCILGZJWTC-UHFFFAOYSA-N
XLogP3.59
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.59
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

N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide
CID 47053983
2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide
CID 61053666
2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide
CID 79117755
2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 78810203
2-methyl-N-[1-[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]benzamide
CID 55688847
2,5-dichloro-N-[1-(2-chlorobenzoyl)piperidin-4-yl]benzamide
CID 108554581
2-chloro-N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]benzamide
CID 108550857
1-(2-chlorobenzoyl)-N-(2-chloro-4-nitrophenyl)piperidine-4-carboxamide
CID 17223292
(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410094
2-chloro-N-[1-(2-methylbenzoyl)piperidin-4-yl]acetamide
CID 108566977
(2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 25492012
2-methyl-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]benzamide
CID 47053984

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide?
The IUPAC name of N-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide (CID 55688878) is N-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of N-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide?
The InChIKey is OSKNFCILGZJWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-13-4-2-3-5-16(13)19(25)22-14-8-10-23(11-9-14)20(26)17-12-15(24(27)28)6-7-18(17)21/h2-7,12,14H,8-11H2,1H3,(H,22,25).
What are the key properties of N-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide?
N-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide has a molecular weight of 401.85 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide is sourced from PubChem (CID 55688878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).