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

C19H20Cl2N3O3+ — CID 8590046

IUPAC5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2-nitrobenzamide
SMILESO=C(NC1CC[NH+](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)/p+1
InChIKeyNHINOOTUZKTUGH-UHFFFAOYSA-O
MW409.29 g/mol
LogP2.88
Rot. Bonds5

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

5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2-nitrobenzamide (PubChem CID 8590046) has the molecular formula C19H20Cl2N3O3+ and a molecular weight of 409.29 g/mol. Its IUPAC name is 5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2-nitrobenzamide
PubChem CID8590046
Molecular FormulaC19H20Cl2N3O3+
Molecular Weight409.29 g/mol
Exact Mass408.09
IUPAC Name5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2-nitrobenzamide
SMILESO=C(NC1CC[NH+](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)/p+1
InChIKeyNHINOOTUZKTUGH-UHFFFAOYSA-O
XLogP2.88
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-4-yl]-2-nitrobenzamide
CID 8590047
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide
CID 8590026
5-chloro-2-nitro-N-(6-oxopiperidin-3-yl)benzamide
CID 62896045
5-chloro-N-(3-methoxycyclopentyl)-2-nitrobenzamide
CID 103082421
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-fluoro-4-methylbenzamide
CID 8934739
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide
CID 8590224
5-chloro-2-nitro-N-(5-oxopyrrolidin-3-yl)benzamide
CID 113358036
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide
CID 8589992
N-(2-aminocyclopropyl)-5-chloro-2-nitrobenzamide
CID 43593870
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfanylbenzamide
CID 8590292
1-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclopentylthiourea
CID 9090111
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide
CID 8590009

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2-nitrobenzamide (CID 8590046) is 5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2-nitrobenzamide is O=C(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2-nitrobenzamide?
The InChIKey is NHINOOTUZKTUGH-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2-nitrobenzamide?
5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2-nitrobenzamide has a molecular weight of 409.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2-nitrobenzamide is sourced from PubChem (CID 8590046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).