2-[(3S)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]isoindole-1,3-dione

C25H30ClN3O4 — CID 172697434

IUPAC2-[(3S)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]isoindole-1,3-dione
SMILESCCc1cc(Cl)c(OC)c(N2CCN(C[C@@H](O)CCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIInChI=1S/C25H30ClN3O4/c1-3-17-14-21(26)23(33-2)22(15-17)28-12-10-27(11-13-28)16-18(30)8-9-29-24(31)19-6-4-5-7-20(19)25(29)32/h4-7,14-15,18,30H,3,8-13,16H2,1-2H3/t18-/m0/s1
InChIKeyCMTUKMHXCYUJJO-SFHVURJKSA-N
MW471.99 g/mol
LogP3.08
Rot. Bonds8

About 2-[(3S)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]isoindole-1,3-dione

2-[(3S)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]isoindole-1,3-dione (PubChem CID 172697434) has the molecular formula C25H30ClN3O4 and a molecular weight of 471.99 g/mol. Its IUPAC name is 2-[(3S)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3S)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]isoindole-1,3-dione
PubChem CID172697434
Molecular FormulaC25H30ClN3O4
Molecular Weight471.99 g/mol
Exact Mass471.19
IUPAC Name2-[(3S)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]isoindole-1,3-dione
SMILESCCc1cc(Cl)c(OC)c(N2CCN(C[C@@H](O)CCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIInChI=1S/C25H30ClN3O4/c1-3-17-14-21(26)23(33-2)22(15-17)28-12-10-27(11-13-28)16-18(30)8-9-29-24(31)19-6-4-5-7-20(19)25(29)32/h4-7,14-15,18,30H,3,8-13,16H2,1-2H3/t18-/m0/s1
InChIKeyCMTUKMHXCYUJJO-SFHVURJKSA-N
XLogP3.08
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione
CID 130431320
N-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide
CID 130431329
1-(3-chloro-5-ethyl-2-methoxyphenyl)-4-methylpiperazine
CID 155552695
4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butanenitrile
CID 169211159
4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butan-1-amine
CID 130431326
2-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]isoindole-1,3-dione
CID 74226848
N-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide
CID 130431295
2-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione
CID 172803085
2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione
CID 53248155
N-[5-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]pentyl]-1H-indole-2-carboxamide
CID 165112161
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088491
N-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxyhexyl]-1H-indole-2-carboxamide
CID 169211158

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3S)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]isoindole-1,3-dione (CID 172697434) is 2-[(3S)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3S)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3S)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]isoindole-1,3-dione is CCc1cc(Cl)c(OC)c(N2CCN(C[C@@H](O)CCN3C(=O)c4ccccc4C3=O)CC2)c1.
What is the InChIKey of 2-[(3S)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]isoindole-1,3-dione?
The InChIKey is CMTUKMHXCYUJJO-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30ClN3O4/c1-3-17-14-21(26)23(33-2)22(15-17)28-12-10-27(11-13-28)16-18(30)8-9-29-24(31)19-6-4-5-7-20(19)25(29)32/h4-7,14-15,18,30H,3,8-13,16H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[(3S)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]isoindole-1,3-dione?
2-[(3S)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]isoindole-1,3-dione has a molecular weight of 471.99 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]isoindole-1,3-dione is sourced from PubChem (CID 172697434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).