1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-phenylpiperazine

C26H37ClN4O — CID 143462133

IUPAC1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-phenylpiperazine
SMILESCc1cc(Cl)ccc1N1CCN(C(=O)C(C)(C)C)CC1.c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C16H23ClN2O.C10H14N2/c1-12-11-13(17)5-6-14(12)18-7-9-19(10-8-18)15(20)16(2,3)4;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h5-6,11H,7-10H2,1-4H3;1-5,11H,6-9H2
InChIKeyAIJGUYKHMWCXQA-UHFFFAOYSA-N
MW457.06 g/mol
LogP4.44
Rot. Bonds2

About 1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-phenylpiperazine

1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-phenylpiperazine (PubChem CID 143462133) has the molecular formula C26H37ClN4O and a molecular weight of 457.06 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-phenylpiperazine.

Molecular Properties

Compound Name1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-phenylpiperazine
PubChem CID143462133
Molecular FormulaC26H37ClN4O
Molecular Weight457.06 g/mol
Exact Mass456.27
IUPAC Name1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-phenylpiperazine
SMILESCc1cc(Cl)ccc1N1CCN(C(=O)C(C)(C)C)CC1.c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C16H23ClN2O.C10H14N2/c1-12-11-13(17)5-6-14(12)18-7-9-19(10-8-18)15(20)16(2,3)4;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h5-6,11H,7-10H2,1-4H3;1-5,11H,6-9H2
InChIKeyAIJGUYKHMWCXQA-UHFFFAOYSA-N
XLogP4.44
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.06
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 143462130
1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 143462132
1-(4-chloro-2-methylphenyl)-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113187702
1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113080329
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 35025394
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404
2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050207
2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 4196573
1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-3-ylpropan-1-one
CID 143237535
4-(1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 63212719
1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 3165141
1-(5-chloro-2-methylphenyl)piperazine
CID 693767

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-phenylpiperazine?
The IUPAC name of 1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-phenylpiperazine (CID 143462133) is 1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-phenylpiperazine.
What is the SMILES notation for 1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-phenylpiperazine?
The canonical SMILES for 1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-phenylpiperazine is Cc1cc(Cl)ccc1N1CCN(C(=O)C(C)(C)C)CC1.c1ccc(N2CCNCC2)cc1.
What is the InChIKey of 1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-phenylpiperazine?
The InChIKey is AIJGUYKHMWCXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O.C10H14N2/c1-12-11-13(17)5-6-14(12)18-7-9-19(10-8-18)15(20)16(2,3)4;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h5-6,11H,7-10H2,1-4H3;1-5,11H,6-9H2.
What are the key properties of 1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-phenylpiperazine?
1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-phenylpiperazine has a molecular weight of 457.06 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-phenylpiperazine is sourced from PubChem (CID 143462133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).