[4-[methyl(2-methylpropyl)amino]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone

C21H28N4O — CID 120731304

IUPAC[4-[methyl(2-methylpropyl)amino]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
SMILESCC(C)CN(C)c1ccc(C(=O)N2CCNCC2c2cccnc2)cc1
InChIInChI=1S/C21H28N4O/c1-16(2)15-24(3)19-8-6-17(7-9-19)21(26)25-12-11-23-14-20(25)18-5-4-10-22-13-18/h4-10,13,16,20,23H,11-12,14-15H2,1-3H3
InChIKeySOZIXCFNRCGCNR-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.96
Rot. Bonds5

About [4-[methyl(2-methylpropyl)amino]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone

[4-[methyl(2-methylpropyl)amino]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone (PubChem CID 120731304) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is [4-[methyl(2-methylpropyl)amino]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[methyl(2-methylpropyl)amino]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
PubChem CID120731304
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name[4-[methyl(2-methylpropyl)amino]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
SMILESCC(C)CN(C)c1ccc(C(=O)N2CCNCC2c2cccnc2)cc1
InChIInChI=1S/C21H28N4O/c1-16(2)15-24(3)19-8-6-17(7-9-19)21(26)25-12-11-23-14-20(25)18-5-4-10-22-13-18/h4-10,13,16,20,23H,11-12,14-15H2,1-3H3
InChIKeySOZIXCFNRCGCNR-UHFFFAOYSA-N
XLogP2.96
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-propylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729165
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
N-[[4-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methyl]acetamide
CID 120731142
[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120730793
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731237
[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729661
[4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120732288
[4-(imidazol-1-ylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120730841
[4-(difluoromethylsulfonylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729050
N-ethyl-4-(2-pyridin-3-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 120732145
2,2-dimethyl-N-[[4-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 120729451
[4-[2-(diethylamino)ethoxy]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120730306

Frequently Asked Questions

What is the IUPAC name of [4-[methyl(2-methylpropyl)amino]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-[methyl(2-methylpropyl)amino]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone (CID 120731304) is [4-[methyl(2-methylpropyl)amino]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[methyl(2-methylpropyl)amino]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[methyl(2-methylpropyl)amino]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone is CC(C)CN(C)c1ccc(C(=O)N2CCNCC2c2cccnc2)cc1.
What is the InChIKey of [4-[methyl(2-methylpropyl)amino]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone?
The InChIKey is SOZIXCFNRCGCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-16(2)15-24(3)19-8-6-17(7-9-19)21(26)25-12-11-23-14-20(25)18-5-4-10-22-13-18/h4-10,13,16,20,23H,11-12,14-15H2,1-3H3.
What are the key properties of [4-[methyl(2-methylpropyl)amino]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone?
[4-[methyl(2-methylpropyl)amino]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone has a molecular weight of 352.48 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl(2-methylpropyl)amino]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 120731304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).