(4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride

C17H27ClN2O — CID 120571764

IUPAC(4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1NCCN(C(=O)c2ccc(C(C)(C)C)cc2)C1C.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-12-13(2)19(11-10-18-12)16(20)14-6-8-15(9-7-14)17(3,4)5;/h6-9,12-13,18H,10-11H2,1-5H3;1H
InChIKeyNPWYPHZQFZXQGA-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.23
Rot. Bonds1

About (4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride

(4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 120571764) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
PubChem CID120571764
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name(4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1NCCN(C(=O)c2ccc(C(C)(C)C)cc2)C1C.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-12-13(2)19(11-10-18-12)16(20)14-6-8-15(9-7-14)17(3,4)5;/h6-9,12-13,18H,10-11H2,1-5H3;1H
InChIKeyNPWYPHZQFZXQGA-UHFFFAOYSA-N
XLogP3.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,3-dimethylpiperazin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
CID 120570699
(2,3-dimethylpiperazin-1-yl)-(4-phenoxyphenyl)methanone;hydrochloride
CID 120571312
(3,4-difluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571214
(2,3-dimethylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone;hydrochloride
CID 120570067
(2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 120570248
(3,5-dimethylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120569818
(4-chloro-3-methylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120573035
(2,3-dimethylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone
CID 120570068
(2,3-dimethylpiperazin-1-yl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone;dihydrochloride
CID 120571397
(2,3-dimethylpiperazin-1-yl)-(4-imidazol-1-ylphenyl)methanone;dihydrochloride
CID 120571831
(4-tert-butylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 62673639
(4-tert-butylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705106

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride (CID 120571764) is (4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride is CC1NCCN(C(=O)c2ccc(C(C)(C)C)cc2)C1C.Cl.
What is the InChIKey of (4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is NPWYPHZQFZXQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O.ClH/c1-12-13(2)19(11-10-18-12)16(20)14-6-8-15(9-7-14)17(3,4)5;/h6-9,12-13,18H,10-11H2,1-5H3;1H.
What are the key properties of (4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride?
(4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 310.87 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120571764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).