N-[2-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide

C21H21ClN4O6 — CID 29199905

IUPACN-[2-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCN1CCN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21ClN4O6/c22-16-3-1-15(11-17(16)26(29)30)21(28)25-9-7-24(8-10-25)6-5-23-20(27)14-2-4-18-19(12-14)32-13-31-18/h1-4,11-12H,5-10,13H2,(H,23,27)
InChIKeyZHOYAQSNDQHJTK-UHFFFAOYSA-N
MW460.87 g/mol
LogP2.16
Rot. Bonds6

About N-[2-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 29199905) has the molecular formula C21H21ClN4O6 and a molecular weight of 460.87 g/mol. Its IUPAC name is N-[2-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID29199905
Molecular FormulaC21H21ClN4O6
Molecular Weight460.87 g/mol
Exact Mass460.11
IUPAC NameN-[2-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCN1CCN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21ClN4O6/c22-16-3-1-15(11-17(16)26(29)30)21(28)25-9-7-24(8-10-25)6-5-23-20(27)14-2-4-18-19(12-14)32-13-31-18/h1-4,11-12H,5-10,13H2,(H,23,27)
InChIKeyZHOYAQSNDQHJTK-UHFFFAOYSA-N
XLogP2.16
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride
CID 139726497
N-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 41133523
N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42266252
(4-chloro-3-nitrophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327502
3-chloro-4-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 82778500
(4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333865
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-chloro-3-nitro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide
CID 90522661
(4-chloro-3-nitrophenyl)-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 18584548
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
N-[2-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 29199915
N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 18571746

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 29199905) is N-[2-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCN1CCN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZHOYAQSNDQHJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O6/c22-16-3-1-15(11-17(16)26(29)30)21(28)25-9-7-24(8-10-25)6-5-23-20(27)14-2-4-18-19(12-14)32-13-31-18/h1-4,11-12H,5-10,13H2,(H,23,27).
What are the key properties of N-[2-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 460.87 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 29199905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).