3-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one

C21H28N4O — CID 120982668

IUPAC3-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one
SMILESCc1cccc(CN(CCC(=O)N2CCNCC2)Cc2ccccn2)c1
InChIInChI=1S/C21H28N4O/c1-18-5-4-6-19(15-18)16-24(17-20-7-2-3-9-23-20)12-8-21(26)25-13-10-22-11-14-25/h2-7,9,15,22H,8,10-14,16-17H2,1H3
InChIKeyWALCULLWMNWSMN-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.21
Rot. Bonds7

About 3-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one

3-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one (PubChem CID 120982668) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one
PubChem CID120982668
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name3-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one
SMILESCc1cccc(CN(CCC(=O)N2CCNCC2)Cc2ccccn2)c1
InChIInChI=1S/C21H28N4O/c1-18-5-4-6-19(15-18)16-24(17-20-7-2-3-9-23-20)12-8-21(26)25-13-10-22-11-14-25/h2-7,9,15,22H,8,10-14,16-17H2,1H3
InChIKeyWALCULLWMNWSMN-UHFFFAOYSA-N
XLogP2.21
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one
CID 55085672
3-[benzyl(ethyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980297
3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779708
tetracopper;tetrakis(2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);tetraperchlorate
CID 139120118
4-butoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779594
4-ethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319337
3-[benzyl(2,2-dimethylpropyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981536
3-[(3,4-dichlorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one
CID 120981153
N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934432
1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one
CID 119403304
3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980775
N-[3-(azepan-1-yl)-3-oxopropyl]-N-[(3-methylphenyl)methyl]acetamide
CID 113118624

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one (CID 120982668) is 3-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one is Cc1cccc(CN(CCC(=O)N2CCNCC2)Cc2ccccn2)c1.
What is the InChIKey of 3-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one?
The InChIKey is WALCULLWMNWSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-18-5-4-6-19(15-18)16-24(17-20-7-2-3-9-23-20)12-8-21(26)25-13-10-22-11-14-25/h2-7,9,15,22H,8,10-14,16-17H2,1H3.
What are the key properties of 3-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one?
3-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one has a molecular weight of 352.48 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 120982668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).