1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one

C27H33N3O2 — CID 84940723

IUPAC1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1cccc(N2CCN(C(=O)C3CCN(C(=O)C=Cc4ccccc4)CC3)CC2)c1C
InChIInChI=1S/C27H33N3O2/c1-21-7-6-10-25(22(21)2)28-17-19-30(20-18-28)27(32)24-13-15-29(16-14-24)26(31)12-11-23-8-4-3-5-9-23/h3-12,24H,13-20H2,1-2H3
InChIKeyUNSZVSZDCAHXLA-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.90
Rot. Bonds4

About 1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one

1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 84940723) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID84940723
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1cccc(N2CCN(C(=O)C3CCN(C(=O)C=Cc4ccccc4)CC3)CC2)c1C
InChIInChI=1S/C27H33N3O2/c1-21-7-6-10-25(22(21)2)28-17-19-30(20-18-28)27(32)24-13-15-29(16-14-24)26(31)12-11-23-8-4-3-5-9-23/h3-12,24H,13-20H2,1-2H3
InChIKeyUNSZVSZDCAHXLA-UHFFFAOYSA-N
XLogP3.90
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 8910877
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 9155205
(E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 35071943
(E)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 26773682
1-[4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 55889163
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methyl-3-phenylprop-2-enyl)piperidin-4-yl]methanone;oxalic acid
CID 2903787
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9154747
[1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 27259305
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 40673418
(E)-1-[4-(4-cyclopentylpiperazine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 134020859
1-[4-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9152764
(E)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9155049

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 84940723) is 1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is Cc1cccc(N2CCN(C(=O)C3CCN(C(=O)C=Cc4ccccc4)CC3)CC2)c1C.
What is the InChIKey of 1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is UNSZVSZDCAHXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-21-7-6-10-25(22(21)2)28-17-19-30(20-18-28)27(32)24-13-15-29(16-14-24)26(31)12-11-23-8-4-3-5-9-23/h3-12,24H,13-20H2,1-2H3.
What are the key properties of 1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 431.58 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 84940723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).