5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide

C19H19Cl2N3O3 — CID 8590047

IUPAC5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide
SMILESO=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H19Cl2N3O3/c20-14-3-1-13(2-4-14)12-23-9-7-16(8-10-23)22-19(25)17-11-15(21)5-6-18(17)24(26)27/h1-6,11,16H,7-10,12H2,(H,22,25)
InChIKeyNHINOOTUZKTUGH-UHFFFAOYSA-N
MW408.29 g/mol
LogP4.30
Rot. Bonds5

About 5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide

5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide (PubChem CID 8590047) has the molecular formula C19H19Cl2N3O3 and a molecular weight of 408.29 g/mol. Its IUPAC name is 5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide
PubChem CID8590047
Molecular FormulaC19H19Cl2N3O3
Molecular Weight408.29 g/mol
Exact Mass407.08
IUPAC Name5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide
SMILESO=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H19Cl2N3O3/c20-14-3-1-13(2-4-14)12-23-9-7-16(8-10-23)22-19(25)17-11-15(21)5-6-18(17)24(26)27/h1-6,11,16H,7-10,12H2,(H,22,25)
InChIKeyNHINOOTUZKTUGH-UHFFFAOYSA-N
XLogP4.30
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 54.30
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

5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2-nitrobenzamide
CID 8590046
2-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4,5-difluorobenzamide
CID 51239211
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylbenzamide
CID 18121058
5-chloro-2-nitro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895834
N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide
CID 26691349
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide
CID 8590309
4-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 18121095
5-chloro-N-(3-methoxycyclopentyl)-2-nitrobenzamide
CID 103082421
5-chloro-2-nitro-N-(6-oxopiperidin-3-yl)benzamide
CID 62896045
5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide
CID 61040504
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]pyridine-4-carboxamide
CID 51239202
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 24665913

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide (CID 8590047) is 5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide is O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide?
The InChIKey is NHINOOTUZKTUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3/c20-14-3-1-13(2-4-14)12-23-9-7-16(8-10-23)22-19(25)17-11-15(21)5-6-18(17)24(26)27/h1-6,11,16H,7-10,12H2,(H,22,25).
What are the key properties of 5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide?
5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide has a molecular weight of 408.29 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide is sourced from PubChem (CID 8590047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).