1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-2-propoxyethanone

C21H33N3O2 — CID 95714921

IUPAC1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCC[C@H](N2CCN(c3ccccc3C)CC2)C1
InChIInChI=1S/C21H33N3O2/c1-3-15-26-17-21(25)24-10-6-8-19(16-24)22-11-13-23(14-12-22)20-9-5-4-7-18(20)2/h4-5,7,9,19H,3,6,8,10-17H2,1-2H3/t19-/m0/s1
InChIKeyKCBYRICBWCZNSM-IBGZPJMESA-N
MW359.51 g/mol
LogP2.53
Rot. Bonds6

About 1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-2-propoxyethanone

1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-2-propoxyethanone (PubChem CID 95714921) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-2-propoxyethanone.

Molecular Properties

Compound Name1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-2-propoxyethanone
PubChem CID95714921
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCC[C@H](N2CCN(c3ccccc3C)CC2)C1
InChIInChI=1S/C21H33N3O2/c1-3-15-26-17-21(25)24-10-6-8-19(16-24)22-11-13-23(14-12-22)20-9-5-4-7-18(20)2/h4-5,7,9,19H,3,6,8,10-17H2,1-2H3/t19-/m0/s1
InChIKeyKCBYRICBWCZNSM-IBGZPJMESA-N
XLogP2.53
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone
CID 45208229
(4-methoxyphenyl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42855201
(3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 92986000
cyclopenten-1-yl-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 26394595
4-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 95717493
(5-ethyl-4-methylpyrazolidin-3-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 74316729
[(3R)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 42532864
2-(2-methylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930347
[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42291710
(5-methyl-1,2-oxazol-3-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 45221624
N,N-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetamide
CID 56890289
1-(4-cyclopentylpiperazin-1-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 57442352

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-2-propoxyethanone?
The IUPAC name of 1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-2-propoxyethanone (CID 95714921) is 1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-2-propoxyethanone.
What is the SMILES notation for 1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-2-propoxyethanone?
The canonical SMILES for 1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-2-propoxyethanone is CCCOCC(=O)N1CCC[C@H](N2CCN(c3ccccc3C)CC2)C1.
What is the InChIKey of 1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-2-propoxyethanone?
The InChIKey is KCBYRICBWCZNSM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H33N3O2/c1-3-15-26-17-21(25)24-10-6-8-19(16-24)22-11-13-23(14-12-22)20-9-5-4-7-18(20)2/h4-5,7,9,19H,3,6,8,10-17H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-2-propoxyethanone?
1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-2-propoxyethanone has a molecular weight of 359.51 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-2-propoxyethanone is sourced from PubChem (CID 95714921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).