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

C18H25ClN4O3 — CID 95157459

IUPAC2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCCCN1C(=O)CN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H25ClN4O3/c1-14-4-2-3-7-22(14)18(24)13-20-8-10-21(11-9-20)16-6-5-15(19)12-17(16)23(25)26/h5-6,12,14H,2-4,7-11,13H2,1H3/t14-/m1/s1
InChIKeyCXRAOWMGVFQDFX-CQSZACIVSA-N
MW380.88 g/mol
LogP2.77
Rot. Bonds4

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

2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone (PubChem CID 95157459) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
PubChem CID95157459
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC Name2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCCCN1C(=O)CN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H25ClN4O3/c1-14-4-2-3-7-22(14)18(24)13-20-8-10-21(11-9-20)16-6-5-15(19)12-17(16)23(25)26/h5-6,12,14H,2-4,7-11,13H2,1H3/t14-/m1/s1
InChIKeyCXRAOWMGVFQDFX-CQSZACIVSA-N
XLogP2.77
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 52.77
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'}

Analyze 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
CID 42949556
1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone
CID 42949561
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 133351714
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
2-[4-(2-methylphenyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 92987749
2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55563969
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone
CID 11926117
2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55774347

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone (CID 95157459) is 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone is C[C@@H]1CCCCN1C(=O)CN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is CXRAOWMGVFQDFX-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25ClN4O3/c1-14-4-2-3-7-22(14)18(24)13-20-8-10-21(11-9-20)16-6-5-15(19)12-17(16)23(25)26/h5-6,12,14H,2-4,7-11,13H2,1H3/t14-/m1/s1.
What are the key properties of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 380.88 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 95157459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).