[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone

C20H31N3O2 — CID 97219717

IUPAC[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone
SMILESCOc1ccccc1[C@H](C)N1CCN(C(=O)[C@@H]2CCCN(C)C2)CC1
InChIInChI=1S/C20H31N3O2/c1-16(18-8-4-5-9-19(18)25-3)22-11-13-23(14-12-22)20(24)17-7-6-10-21(2)15-17/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3/t16-,17+/m0/s1
InChIKeyXHYDGDJHVVTVGS-DLBZAZTESA-N
MW345.49 g/mol
LogP2.24
Rot. Bonds4

About [4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone

[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone (PubChem CID 97219717) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is [4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone
PubChem CID97219717
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone
SMILESCOc1ccccc1[C@H](C)N1CCN(C(=O)[C@@H]2CCCN(C)C2)CC1
InChIInChI=1S/C20H31N3O2/c1-16(18-8-4-5-9-19(18)25-3)22-11-13-23(14-12-22)20(24)17-7-6-10-21(2)15-17/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3/t16-,17+/m0/s1
InChIKeyXHYDGDJHVVTVGS-DLBZAZTESA-N
XLogP2.24
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone with MolForge

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Related Compounds

[(3R)-1-methylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 96588049
2-[1-[1-(2-methoxyphenyl)ethyl]piperidin-4-yl]acetic acid
CID 79606010
cyclohexyl-[4-(1-phenylethyl)piperazin-1-yl]methanone
CID 113073983
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]piperidine-1-carboxamide
CID 70720977
(3S)-3-N-cyclopropyl-1-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide
CID 94384104
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
(4-cyclopropylidenepiperidin-1-yl)-(1-methylpiperidin-3-yl)methanone
CID 121184137
[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone
CID 96588891
1'-[(3R)-1-methylpiperidine-3-carbonyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 97126721
ethyl 4-[(3S)-1-methylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 96588659
(4-aminopiperidin-1-yl)-[(3R)-1-methylpiperidin-3-yl]methanone
CID 129493268

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone?
The IUPAC name of [4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone (CID 97219717) is [4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone.
What is the SMILES notation for [4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone?
The canonical SMILES for [4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone is COc1ccccc1[C@H](C)N1CCN(C(=O)[C@@H]2CCCN(C)C2)CC1.
What is the InChIKey of [4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone?
The InChIKey is XHYDGDJHVVTVGS-DLBZAZTESA-N. The full InChI is InChI=1S/C20H31N3O2/c1-16(18-8-4-5-9-19(18)25-3)22-11-13-23(14-12-22)20(24)17-7-6-10-21(2)15-17/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of [4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone?
[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone has a molecular weight of 345.49 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone is sourced from PubChem (CID 97219717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).