1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one

C21H33N3O — CID 119832584

IUPAC1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
SMILESCc1ccccc1CN1CCN(C(=O)CC(C)C2CCCNC2)CC1
InChIInChI=1S/C21H33N3O/c1-17-6-3-4-7-20(17)16-23-10-12-24(13-11-23)21(25)14-18(2)19-8-5-9-22-15-19/h3-4,6-7,18-19,22H,5,8-16H2,1-2H3
InChIKeyKLNYTRALXIXILD-UHFFFAOYSA-N
MW343.51 g/mol
LogP2.67
Rot. Bonds5

About 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one

1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one (PubChem CID 119832584) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
PubChem CID119832584
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
SMILESCc1ccccc1CN1CCN(C(=O)CC(C)C2CCCNC2)CC1
InChIInChI=1S/C21H33N3O/c1-17-6-3-4-7-20(17)16-23-10-12-24(13-11-23)21(25)14-18(2)19-8-5-9-22-15-19/h3-4,6-7,18-19,22H,5,8-16H2,1-2H3
InChIKeyKLNYTRALXIXILD-UHFFFAOYSA-N
XLogP2.67
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119399409
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119754539
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119831323
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119828393
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119828392
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119843705
1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119671894
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119838146
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119834691
1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119671893
1-[4-(2-methylpropanoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119686669
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119855915

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one?
The IUPAC name of 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one (CID 119832584) is 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one.
What is the SMILES notation for 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one?
The canonical SMILES for 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one is Cc1ccccc1CN1CCN(C(=O)CC(C)C2CCCNC2)CC1.
What is the InChIKey of 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one?
The InChIKey is KLNYTRALXIXILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c1-17-6-3-4-7-20(17)16-23-10-12-24(13-11-23)21(25)14-18(2)19-8-5-9-22-15-19/h3-4,6-7,18-19,22H,5,8-16H2,1-2H3.
What are the key properties of 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one?
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one has a molecular weight of 343.51 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one is sourced from PubChem (CID 119832584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).