1-[4-(4-nitrobenzoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride

C20H29ClN4O4 — CID 119799618

IUPAC1-[4-(4-nitrobenzoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)C1CCCNC1.Cl
InChIInChI=1S/C20H28N4O4.ClH/c1-15(17-3-2-8-21-14-17)13-19(25)22-9-11-23(12-10-22)20(26)16-4-6-18(7-5-16)24(27)28;/h4-7,15,17,21H,2-3,8-14H2,1H3;1H
InChIKeyXFQBFCAZZIBLOD-UHFFFAOYSA-N
MW424.93 g/mol
LogP2.33
Rot. Bonds5

About 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride

1-[4-(4-nitrobenzoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride (PubChem CID 119799618) has the molecular formula C20H29ClN4O4 and a molecular weight of 424.93 g/mol. Its IUPAC name is 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(4-nitrobenzoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
PubChem CID119799618
Molecular FormulaC20H29ClN4O4
Molecular Weight424.93 g/mol
Exact Mass424.19
IUPAC Name1-[4-(4-nitrobenzoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)C1CCCNC1.Cl
InChIInChI=1S/C20H28N4O4.ClH/c1-15(17-3-2-8-21-14-17)13-19(25)22-9-11-23(12-10-22)20(26)16-4-6-18(7-5-16)24(27)28;/h4-7,15,17,21H,2-3,8-14H2,1H3;1H
InChIKeyXFQBFCAZZIBLOD-UHFFFAOYSA-N
XLogP2.33
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride?
The IUPAC name of 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride (CID 119799618) is 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride is CC(CC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)C1CCCNC1.Cl.
What is the InChIKey of 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride?
The InChIKey is XFQBFCAZZIBLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4.ClH/c1-15(17-3-2-8-21-14-17)13-19(25)22-9-11-23(12-10-22)20(26)16-4-6-18(7-5-16)24(27)28;/h4-7,15,17,21H,2-3,8-14H2,1H3;1H.
What are the key properties of 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride?
1-[4-(4-nitrobenzoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride has a molecular weight of 424.93 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 119799618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).