[2-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone

C25H32ClN3O — CID 167146753

IUPAC[2-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone
SMILESCCC(C)(CCc1ccc(Cl)cc1)N1Cc2cccc(C(=O)N3CCNCC3)c2C1
InChIInChI=1S/C25H32ClN3O/c1-3-25(2,12-11-19-7-9-21(26)10-8-19)29-17-20-5-4-6-22(23(20)18-29)24(30)28-15-13-27-14-16-28/h4-10,27H,3,11-18H2,1-2H3
InChIKeyQFZUCKYFOBEMGE-UHFFFAOYSA-N
MW426.00 g/mol
LogP4.50
Rot. Bonds6

About [2-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone

[2-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone (PubChem CID 167146753) has the molecular formula C25H32ClN3O and a molecular weight of 426.00 g/mol. Its IUPAC name is [2-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone
PubChem CID167146753
Molecular FormulaC25H32ClN3O
Molecular Weight426.00 g/mol
Exact Mass425.22
IUPAC Name[2-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone
SMILESCCC(C)(CCc1ccc(Cl)cc1)N1Cc2cccc(C(=O)N3CCNCC3)c2C1
InChIInChI=1S/C25H32ClN3O/c1-3-25(2,12-11-19-7-9-21(26)10-8-19)29-17-20-5-4-6-22(23(20)18-29)24(30)28-15-13-27-14-16-28/h4-10,27H,3,11-18H2,1-2H3
InChIKeyQFZUCKYFOBEMGE-UHFFFAOYSA-N
XLogP4.50
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.00
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone
CID 118278079
[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane
CID 162193579
[2-[4-(3,4-dihydroxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone
CID 123980132
2-amino-1-[4-(2-tert-butyl-1,3-dihydroisoindole-4-carbonyl)piperazin-1-yl]ethanone
CID 155138829
(7-butylnaphthalen-1-yl)-piperazin-1-ylmethanone
CID 70289039
phenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate
CID 171588776
prop-2-enyl 4-[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate
CID 142475202
2-(piperazine-1-carbonyl)benzoyl chloride
CID 82511837
1-[4-[2-[3-ethyl-1-[4-hydroxy-3-(2-methylbutoxy)phenyl]pentan-3-yl]-1,3-dihydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one
CID 137448600
(1-benzyl-5-ethylpyrazol-4-yl)-piperazin-1-ylmethanone
CID 119402258
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
(5-chloro-2-fluorophenyl)-piperazin-1-ylmethanone
CID 16769233

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone (CID 167146753) is [2-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone is CCC(C)(CCc1ccc(Cl)cc1)N1Cc2cccc(C(=O)N3CCNCC3)c2C1.
What is the InChIKey of [2-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone?
The InChIKey is QFZUCKYFOBEMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O/c1-3-25(2,12-11-19-7-9-21(26)10-8-19)29-17-20-5-4-6-22(23(20)18-29)24(30)28-15-13-27-14-16-28/h4-10,27H,3,11-18H2,1-2H3.
What are the key properties of [2-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone?
[2-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone has a molecular weight of 426.00 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 167146753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).