(3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one

C17H26N2O — CID 124589406

IUPAC(3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one
SMILESCc1ccccc1[C@H](C)CC(=O)N1C[C@@H](C)N[C@H](C)C1
InChIInChI=1S/C17H26N2O/c1-12-7-5-6-8-16(12)13(2)9-17(20)19-10-14(3)18-15(4)11-19/h5-8,13-15,18H,9-11H2,1-4H3/t13-,14-,15-/m1/s1
InChIKeyCOIKARZCTHFCFS-RBSFLKMASA-N
MW274.41 g/mol
LogP2.70
Rot. Bonds3

About (3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one

(3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one (PubChem CID 124589406) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is (3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one
PubChem CID124589406
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name(3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one
SMILESCc1ccccc1[C@H](C)CC(=O)N1C[C@@H](C)N[C@H](C)C1
InChIInChI=1S/C17H26N2O/c1-12-7-5-6-8-16(12)13(2)9-17(20)19-10-14(3)18-15(4)11-19/h5-8,13-15,18H,9-11H2,1-4H3/t13-,14-,15-/m1/s1
InChIKeyCOIKARZCTHFCFS-RBSFLKMASA-N
XLogP2.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one
CID 119564314
(3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124591145
(3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124779347
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one
CID 119635908
3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one
CID 71930972
1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylbutan-1-one
CID 59272651
(3S)-3-(2-fluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124694280
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 124590512
1-[4-(methylaminomethyl)piperidin-1-yl]-3-(2-methylphenyl)butan-1-one;hydrochloride
CID 119543597
1-(3,5-dimethylpiperazin-1-yl)-3,4,4-trimethylpentan-1-one
CID 63871945
1-[3-(2-methylphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691335
8-[(3R)-3-(2-methylphenyl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 124889743

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one?
The IUPAC name of (3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one (CID 124589406) is (3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one.
What is the SMILES notation for (3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one?
The canonical SMILES for (3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one is Cc1ccccc1[C@H](C)CC(=O)N1C[C@@H](C)N[C@H](C)C1.
What is the InChIKey of (3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one?
The InChIKey is COIKARZCTHFCFS-RBSFLKMASA-N. The full InChI is InChI=1S/C17H26N2O/c1-12-7-5-6-8-16(12)13(2)9-17(20)19-10-14(3)18-15(4)11-19/h5-8,13-15,18H,9-11H2,1-4H3/t13-,14-,15-/m1/s1.
What are the key properties of (3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one?
(3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one has a molecular weight of 274.41 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one is sourced from PubChem (CID 124589406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).