(2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone

C23H28ClN3O2 — CID 42094356

IUPAC(2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(N2CCN([C@@H]3CCCN(C(=O)c4ccccc4Cl)C3)CC2)cc1
InChIInChI=1S/C23H28ClN3O2/c1-29-20-10-8-18(9-11-20)25-13-15-26(16-14-25)19-5-4-12-27(17-19)23(28)21-6-2-3-7-22(21)24/h2-3,6-11,19H,4-5,12-17H2,1H3/t19-/m1/s1
InChIKeyKRJFBFCJZLWECQ-LJQANCHMSA-N
MW413.95 g/mol
LogP3.78
Rot. Bonds4

About (2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone

(2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 42094356) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is (2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID42094356
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name(2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(N2CCN([C@@H]3CCCN(C(=O)c4ccccc4Cl)C3)CC2)cc1
InChIInChI=1S/C23H28ClN3O2/c1-29-20-10-8-18(9-11-20)25-13-15-26(16-14-25)19-5-4-12-27(17-19)23(28)21-6-2-3-7-22(21)24/h2-3,6-11,19H,4-5,12-17H2,1H3/t19-/m1/s1
InChIKeyKRJFBFCJZLWECQ-LJQANCHMSA-N
XLogP3.78
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2-chlorophenyl)-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 25288079
2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 95714702
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 45194665
[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 42532820
(2,5-dimethoxyphenyl)-[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42532022
2-(azepan-1-yl)-1-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 42518071
[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 45181952
(2-methoxyquinolin-4-yl)-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 45243447
(4-methoxyphenyl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42855201
[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42532010
[1-(2-chlorobenzoyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3436001
[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 45187407

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone (CID 42094356) is (2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone is COc1ccc(N2CCN([C@@H]3CCCN(C(=O)c4ccccc4Cl)C3)CC2)cc1.
What is the InChIKey of (2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is KRJFBFCJZLWECQ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-29-20-10-8-18(9-11-20)25-13-15-26(16-14-25)19-5-4-12-27(17-19)23(28)21-6-2-3-7-22(21)24/h2-3,6-11,19H,4-5,12-17H2,1H3/t19-/m1/s1.
What are the key properties of (2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone?
(2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 413.95 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 42094356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).