2-(cyclopropylmethylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone;hydrochloride

C17H23ClN4O4 — CID 119799622

IUPAC2-(cyclopropylmethylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CNCC1CC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H22N4O4.ClH/c22-16(12-18-11-13-1-2-13)19-7-9-20(10-8-19)17(23)14-3-5-15(6-4-14)21(24)25;/h3-6,13,18H,1-2,7-12H2;1H
InChIKeyXTGZQIZTBNNSAZ-UHFFFAOYSA-N
MW382.85 g/mol
LogP1.30
Rot. Bonds6

About 2-(cyclopropylmethylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone;hydrochloride

2-(cyclopropylmethylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone;hydrochloride (PubChem CID 119799622) has the molecular formula C17H23ClN4O4 and a molecular weight of 382.85 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone;hydrochloride
PubChem CID119799622
Molecular FormulaC17H23ClN4O4
Molecular Weight382.85 g/mol
Exact Mass382.14
IUPAC Name2-(cyclopropylmethylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CNCC1CC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H22N4O4.ClH/c22-16(12-18-11-13-1-2-13)19-7-9-20(10-8-19)17(23)14-3-5-15(6-4-14)21(24)25;/h3-6,13,18H,1-2,7-12H2;1H
InChIKeyXTGZQIZTBNNSAZ-UHFFFAOYSA-N
XLogP1.30
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 51.30
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

2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119710361
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 119710362
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348
4-amino-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120563235
2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119738846
2-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999273
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773
(3-aminocyclopentyl)-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119799606
N-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]-N'-phenyloxamide
CID 3126779

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(cyclopropylmethylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone;hydrochloride (CID 119799622) is 2-(cyclopropylmethylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(cyclopropylmethylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(cyclopropylmethylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone;hydrochloride is Cl.O=C(CNCC1CC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-(cyclopropylmethylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is XTGZQIZTBNNSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4.ClH/c22-16(12-18-11-13-1-2-13)19-7-9-20(10-8-19)17(23)14-3-5-15(6-4-14)21(24)25;/h3-6,13,18H,1-2,7-12H2;1H.
What are the key properties of 2-(cyclopropylmethylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone;hydrochloride?
2-(cyclopropylmethylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 382.85 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119799622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).