4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid

C18H21ClN4O6 — CID 155098695

IUPAC4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)CC1
InChIInChI=1S/C18H21ClN4O6/c19-15-11-13(23(28)29)1-2-14(15)17(25)21-9-7-20(8-10-21)16(24)12-3-5-22(6-4-12)18(26)27/h1-2,11-12H,3-10H2,(H,26,27)
InChIKeyIMZHTWAGLRCOKD-UHFFFAOYSA-N
MW424.84 g/mol
LogP1.92
Rot. Bonds3

About 4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid

4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid (PubChem CID 155098695) has the molecular formula C18H21ClN4O6 and a molecular weight of 424.84 g/mol. Its IUPAC name is 4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid
PubChem CID155098695
Molecular FormulaC18H21ClN4O6
Molecular Weight424.84 g/mol
Exact Mass424.11
IUPAC Name4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)CC1
InChIInChI=1S/C18H21ClN4O6/c19-15-11-13(23(28)29)1-2-14(15)17(25)21-9-7-20(8-10-21)16(24)12-3-5-22(6-4-12)18(26)27/h1-2,11-12H,3-10H2,(H,26,27)
InChIKeyIMZHTWAGLRCOKD-UHFFFAOYSA-N
XLogP1.92
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 51.92
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

[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-cyclopentylmethanone
CID 38390813
[1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 42881304
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone
CID 34342853
(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543750
1-(2-chlorobenzoyl)-N-(2-chloro-4-nitrophenyl)piperidine-4-carboxamide
CID 17223292
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
(2-chloro-4-nitrophenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779419
1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349870
(3-aminopiperidin-1-yl)-(2-chloro-4-nitrophenyl)methanone;hydrochloride
CID 119378331

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid (CID 155098695) is 4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)CC1.
What is the InChIKey of 4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid?
The InChIKey is IMZHTWAGLRCOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O6/c19-15-11-13(23(28)29)1-2-14(15)17(25)21-9-7-20(8-10-21)16(24)12-3-5-22(6-4-12)18(26)27/h1-2,11-12H,3-10H2,(H,26,27).
What are the key properties of 4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid?
4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid has a molecular weight of 424.84 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155098695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).