[4-[(3-methylphenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone

C18H27N3O — CID 119832310

IUPAC[4-[(3-methylphenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone
SMILESCc1cccc(CN2CCN(C(=O)C3CCCNC3)CC2)c1
InChIInChI=1S/C18H27N3O/c1-15-4-2-5-16(12-15)14-20-8-10-21(11-9-20)18(22)17-6-3-7-19-13-17/h2,4-5,12,17,19H,3,6-11,13-14H2,1H3
InChIKeyNQPIIHMAXNFTLB-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.64
Rot. Bonds3

About [4-[(3-methylphenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone (PubChem CID 119832310) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is [4-[(3-methylphenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone.

Molecular Properties

Compound Name[4-[(3-methylphenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone
PubChem CID119832310
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name[4-[(3-methylphenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone
SMILESCc1cccc(CN2CCN(C(=O)C3CCCNC3)CC2)c1
InChIInChI=1S/C18H27N3O/c1-15-4-2-5-16(12-15)14-20-8-10-21(11-9-20)18(22)17-6-3-7-19-13-17/h2,4-5,12,17,19H,3,6-11,13-14H2,1H3
InChIKeyNQPIIHMAXNFTLB-UHFFFAOYSA-N
XLogP1.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120631483
2-(4-fluorophenyl)-1-[3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 55740764
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 124628305
[(1R)-cyclohex-3-en-1-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 51970274
3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 84927779
2-(4-methylphenyl)-1-[4-(piperidine-3-carbonyl)piperazin-1-yl]ethanone
CID 119314469
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818726
[1-[(3-methylphenyl)methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 25249252
(3R)-N-methyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 81129550
piperidin-3-yl-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 60940276
N-(2,6-dimethylphenyl)-2-[4-(piperidine-3-carbonyl)piperazin-1-yl]acetamide
CID 119833358
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(2-pyrrolidin-3-ylphenyl)methanone;dihydrochloride
CID 154894827

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone?
The IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone (CID 119832310) is [4-[(3-methylphenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone.
What is the SMILES notation for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone?
The canonical SMILES for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone is Cc1cccc(CN2CCN(C(=O)C3CCCNC3)CC2)c1.
What is the InChIKey of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone?
The InChIKey is NQPIIHMAXNFTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-15-4-2-5-16(12-15)14-20-8-10-21(11-9-20)18(22)17-6-3-7-19-13-17/h2,4-5,12,17,19H,3,6-11,13-14H2,1H3.
What are the key properties of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone?
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone has a molecular weight of 301.43 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone is sourced from PubChem (CID 119832310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).