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

C18H21N3O — CID 828834

IUPAC[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
SMILESCc1cccc(CN2CCN(C(=O)c3ccncc3)CC2)c1
InChIInChI=1S/C18H21N3O/c1-15-3-2-4-16(13-15)14-20-9-11-21(12-10-20)18(22)17-5-7-19-8-6-17/h2-8,13H,9-12,14H2,1H3
InChIKeyJJTFCLPJYGHGJQ-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.35
Rot. Bonds3

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

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone (PubChem CID 828834) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is [4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
PubChem CID828834
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
SMILESCc1cccc(CN2CCN(C(=O)c3ccncc3)CC2)c1
InChIInChI=1S/C18H21N3O/c1-15-3-2-4-16(13-15)14-20-9-11-21(12-10-20)18(22)17-5-7-19-8-6-17/h2-8,13H,9-12,14H2,1H3
InChIKeyJJTFCLPJYGHGJQ-UHFFFAOYSA-N
XLogP2.35
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55361222
2-(4-benzoylpiperazin-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24677865
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366010
(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(2-propyl-4-pyridinyl)methanone
CID 70767557
(5-bromofuran-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 39322873
3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798897
1-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyridin-2-one
CID 70779876
1-[[4-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 32759097

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone (CID 828834) is [4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone is Cc1cccc(CN2CCN(C(=O)c3ccncc3)CC2)c1.
What is the InChIKey of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is JJTFCLPJYGHGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-15-3-2-4-16(13-15)14-20-9-11-21(12-10-20)18(22)17-5-7-19-8-6-17/h2-8,13H,9-12,14H2,1H3.
What are the key properties of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 295.39 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 828834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).