1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide

C21H22ClN3O5 — CID 55899749

IUPAC1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC(C(=O)NCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H22ClN3O5/c1-30-19-7-4-16(22)12-18(19)21(27)24-10-8-15(9-11-24)20(26)23-13-14-2-5-17(6-3-14)25(28)29/h2-7,12,15H,8-11,13H2,1H3,(H,23,26)
InChIKeyOHXITXHFMOWYRA-UHFFFAOYSA-N
MW431.88 g/mol
LogP3.43
Rot. Bonds6

About 1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide

1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide (PubChem CID 55899749) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
PubChem CID55899749
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC Name1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC(C(=O)NCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H22ClN3O5/c1-30-19-7-4-16(22)12-18(19)21(27)24-10-8-15(9-11-24)20(26)23-13-14-2-5-17(6-3-14)25(28)29/h2-7,12,15H,8-11,13H2,1H3,(H,23,26)
InChIKeyOHXITXHFMOWYRA-UHFFFAOYSA-N
XLogP3.43
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide
CID 1301555
1-(5-chloro-2-methoxybenzoyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidine-4-carboxamide
CID 47865084
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
1-(5-chloro-2-methoxybenzoyl)-N-[4-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 55788299
N-(3-anilinopropyl)-1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 56586390
1-(5-chloro-2-methoxybenzoyl)-N-[(1R,3S,4R)-3-methoxy-2,2,4-trimethylcyclobutyl]piperidine-4-carboxamide
CID 100907665
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80677434
1-(5-chloro-2-methoxybenzoyl)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 55624520
N-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide
CID 27106961
1-(5-chloro-2-methoxybenzoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 55622930
N-[(4-chlorophenyl)methyl]-1-(3-methoxybenzoyl)piperidine-4-carboxamide
CID 113004279

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide (CID 55899749) is 1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide is COc1ccc(Cl)cc1C(=O)N1CCC(C(=O)NCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is OHXITXHFMOWYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-30-19-7-4-16(22)12-18(19)21(27)24-10-8-15(9-11-24)20(26)23-13-14-2-5-17(6-3-14)25(28)29/h2-7,12,15H,8-11,13H2,1H3,(H,23,26).
What are the key properties of 1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide?
1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 431.88 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 55899749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).