3-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C26H36N4O — CID 45217012

IUPAC3-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1ccc(CN2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1C
InChIInChI=1S/C26H36N4O/c1-21-8-9-24(18-22(21)2)20-28-13-5-6-23(19-28)10-11-26(31)30-16-14-29(15-17-30)25-7-3-4-12-27-25/h3-4,7-9,12,18,23H,5-6,10-11,13-17,19-20H2,1-2H3
InChIKeyLYTVLXQXRIKCPF-UHFFFAOYSA-N
MW420.60 g/mol
LogP4.04
Rot. Bonds6

About 3-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

3-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 45217012) has the molecular formula C26H36N4O and a molecular weight of 420.60 g/mol. Its IUPAC name is 3-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID45217012
Molecular FormulaC26H36N4O
Molecular Weight420.60 g/mol
Exact Mass420.29
IUPAC Name3-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1ccc(CN2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1C
InChIInChI=1S/C26H36N4O/c1-21-8-9-24(18-22(21)2)20-28-13-5-6-23(19-28)10-11-26(31)30-16-14-29(15-17-30)25-7-3-4-12-27-25/h3-4,7-9,12,18,23H,5-6,10-11,13-17,19-20H2,1-2H3
InChIKeyLYTVLXQXRIKCPF-UHFFFAOYSA-N
XLogP4.04
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

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3-[(3R)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 45217012) is 3-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is Cc1ccc(CN2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1C.
What is the InChIKey of 3-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is LYTVLXQXRIKCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O/c1-21-8-9-24(18-22(21)2)20-28-13-5-6-23(19-28)10-11-26(31)30-16-14-29(15-17-30)25-7-3-4-12-27-25/h3-4,7-9,12,18,23H,5-6,10-11,13-17,19-20H2,1-2H3.
What are the key properties of 3-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
3-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 420.60 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 45217012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).