2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone

C19H25ClN4O4 — CID 55563969

IUPAC2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C19H25ClN4O4/c1-14-4-2-3-7-23(14)18(25)13-21-8-10-22(11-9-21)19(26)16-6-5-15(24(27)28)12-17(16)20/h5-6,12,14H,2-4,7-11,13H2,1H3
InChIKeyXUUNTRSXCIVKOQ-UHFFFAOYSA-N
MW408.89 g/mol
LogP2.41
Rot. Bonds4

About 2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone

2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 55563969) has the molecular formula C19H25ClN4O4 and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID55563969
Molecular FormulaC19H25ClN4O4
Molecular Weight408.89 g/mol
Exact Mass408.16
IUPAC Name2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C19H25ClN4O4/c1-14-4-2-3-7-23(14)18(25)13-21-8-10-22(11-9-21)19(26)16-6-5-15(24(27)28)12-17(16)20/h5-6,12,14H,2-4,7-11,13H2,1H3
InChIKeyXUUNTRSXCIVKOQ-UHFFFAOYSA-N
XLogP2.41
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 52.41
H-Bond Donors ≤ 50
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

1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 55564136
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-cyclopentylmethanone
CID 38390813
2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 134025169
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55564135
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31428060
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 95157459
(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4182062
2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55774347
N-[1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55564684
2-[4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 48691563

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone (CID 55563969) is 2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone is CC1CCCCN1C(=O)CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is XUUNTRSXCIVKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O4/c1-14-4-2-3-7-23(14)18(25)13-21-8-10-22(11-9-21)19(26)16-6-5-15(24(27)28)12-17(16)20/h5-6,12,14H,2-4,7-11,13H2,1H3.
What are the key properties of 2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 408.89 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 55563969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).