1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone

C25H31N3O2 — CID 45208229

IUPAC1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cc1
InChIInChI=1S/C25H31N3O2/c1-19-6-3-4-8-24(19)27-16-14-26(15-17-27)23-7-5-13-28(18-23)25(30)22-11-9-21(10-12-22)20(2)29/h3-4,6,8-12,23H,5,7,13-18H2,1-2H3
InChIKeyDETJZQXMLAOUAZ-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.62
Rot. Bonds4

About 1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone

1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone (PubChem CID 45208229) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone
PubChem CID45208229
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cc1
InChIInChI=1S/C25H31N3O2/c1-19-6-3-4-8-24(19)27-16-14-26(15-17-27)23-7-5-13-28(18-23)25(30)22-11-9-21(10-12-22)20(2)29/h3-4,6,8-12,23H,5,7,13-18H2,1-2H3
InChIKeyDETJZQXMLAOUAZ-UHFFFAOYSA-N
XLogP3.62
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone with MolForge

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Related Compounds

(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
[(3R)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 42532864
[(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
4-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 95717493
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 99987199
[(3R)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 42522862
2-(2-methylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930347
(4-chlorophenyl)-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143256950
1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-2-propoxyethanone
CID 95714921

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone (CID 45208229) is 1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone is CC(=O)c1ccc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cc1.
What is the InChIKey of 1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone?
The InChIKey is DETJZQXMLAOUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-19-6-3-4-8-24(19)27-16-14-26(15-17-27)23-7-5-13-28(18-23)25(30)22-11-9-21(10-12-22)20(2)29/h3-4,6,8-12,23H,5,7,13-18H2,1-2H3.
What are the key properties of 1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone?
1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone has a molecular weight of 405.54 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone is sourced from PubChem (CID 45208229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).