1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide

C20H22ClN4O4+ — CID 9134349

IUPAC1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
SMILESO=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H21ClN4O4/c21-17-12-16(25(28)29)6-7-18(17)23-19(26)13-24-10-8-14(9-11-24)20(27)22-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2,(H,22,27)(H,23,26)/p+1
InChIKeyGILLIKVIHJHNTA-UHFFFAOYSA-O
MW417.87 g/mol
LogP2.12
Rot. Bonds6

About 1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide

1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide (PubChem CID 9134349) has the molecular formula C20H22ClN4O4+ and a molecular weight of 417.87 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
PubChem CID9134349
Molecular FormulaC20H22ClN4O4+
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Name1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
SMILESO=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H21ClN4O4/c21-17-12-16(25(28)29)6-7-18(17)23-19(26)13-24-10-8-14(9-11-24)20(27)22-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2,(H,22,27)(H,23,26)/p+1
InChIKeyGILLIKVIHJHNTA-UHFFFAOYSA-O
XLogP2.12
TPSA105.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 52.12
H-Bond Donors ≤ 53
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-(2-chloro-5-nitrophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2082920
2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8904596
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 46792749
1-(2-chlorobenzoyl)-N-(2-chloro-4-nitrophenyl)piperidine-4-carboxamide
CID 17223292
[2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9037855
N-(2-chloro-4-nitrophenyl)-2-(cyclopropylmethylamino)acetamide
CID 60868352
methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9134299
N-(2-chloro-4-nitrophenyl)-3-phenoxypropanamide
CID 108795459
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8590885
(3R)-1-benzyl-N-(2-chloro-4-nitrophenyl)pyrrolidin-1-ium-3-amine
CID 9109136
1-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134721
1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134732

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide (CID 9134349) is 1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide is O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The InChIKey is GILLIKVIHJHNTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21ClN4O4/c21-17-12-16(25(28)29)6-7-18(17)23-19(26)13-24-10-8-14(9-11-24)20(27)22-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2,(H,22,27)(H,23,26)/p+1.
What are the key properties of 1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide has a molecular weight of 417.87 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9134349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).