1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one

C21H33N3O — CID 119828393

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
SMILESCc1cccc(N2CCN(C(=O)CC(C)C3CCCNC3)CC2)c1C
InChIInChI=1S/C21H33N3O/c1-16-6-4-8-20(18(16)3)23-10-12-24(13-11-23)21(25)14-17(2)19-7-5-9-22-15-19/h4,6,8,17,19,22H,5,7,9-15H2,1-3H3
InChIKeyKZNFTRAUZJENOA-UHFFFAOYSA-N
MW343.51 g/mol
LogP2.98
Rot. Bonds4

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one (PubChem CID 119828393) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
PubChem CID119828393
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
SMILESCc1cccc(N2CCN(C(=O)CC(C)C3CCCNC3)CC2)c1C
InChIInChI=1S/C21H33N3O/c1-16-6-4-8-20(18(16)3)23-10-12-24(13-11-23)21(25)14-17(2)19-7-5-9-22-15-19/h4,6,8,17,19,22H,5,7,9-15H2,1-3H3
InChIKeyKZNFTRAUZJENOA-UHFFFAOYSA-N
XLogP2.98
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119828392
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119828414
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119832584
1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119887880
N-(2,3-dimethylphenyl)-3-piperidin-3-ylbutanamide
CID 81043565
1-[4-(3-methylanilino)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119892708
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119754539
1-[4-(2-methylpropanoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119686669
1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119671894
1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119859394
1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119671893
1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119715757

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one (CID 119828393) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one is Cc1cccc(N2CCN(C(=O)CC(C)C3CCCNC3)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one?
The InChIKey is KZNFTRAUZJENOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c1-16-6-4-8-20(18(16)3)23-10-12-24(13-11-23)21(25)14-17(2)19-7-5-9-22-15-19/h4,6,8,17,19,22H,5,7,9-15H2,1-3H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one has a molecular weight of 343.51 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one is sourced from PubChem (CID 119828393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).