2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-oxo-1H-isoindole-4-carboxamide

C22H25ClN4O2 — CID 50943477

IUPAC2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-oxo-1H-isoindole-4-carboxamide
SMILESNC(=O)c1cccc2c1C(=O)N(CCCN1CCN(c3cccc(Cl)c3)CC1)C2
InChIInChI=1S/C22H25ClN4O2/c23-17-5-2-6-18(14-17)26-12-10-25(11-13-26)8-3-9-27-15-16-4-1-7-19(21(24)28)20(16)22(27)29/h1-2,4-7,14H,3,8-13,15H2,(H2,24,28)
InChIKeyMUJZADNBZIHJOX-UHFFFAOYSA-N
MW412.92 g/mol
LogP2.61
Rot. Bonds6

About 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-oxo-1H-isoindole-4-carboxamide

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 50943477) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-oxo-1H-isoindole-4-carboxamide
PubChem CID50943477
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-oxo-1H-isoindole-4-carboxamide
SMILESNC(=O)c1cccc2c1C(=O)N(CCCN1CCN(c3cccc(Cl)c3)CC1)C2
InChIInChI=1S/C22H25ClN4O2/c23-17-5-2-6-18(14-17)26-12-10-25(11-13-26)8-3-9-27-15-16-4-1-7-19(21(24)28)20(16)22(27)29/h1-2,4-7,14H,3,8-13,15H2,(H2,24,28)
InChIKeyMUJZADNBZIHJOX-UHFFFAOYSA-N
XLogP2.61
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]benzamide
CID 24773437
2-[3-(2,6-dimethylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-4-carboxamide;iodomethane
CID 167657578
2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one;dihydrochloride
CID 42626219
1-(3-chlorophenyl)-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]imidazolidin-2-one
CID 19102614
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
4-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanethioamide
CID 65247125
6-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3,4-dihydro-1H-quinolin-2-one
CID 13084721
2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
CID 12965902
3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile
CID 12726738
2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium
CID 20756629
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]benzoic acid
CID 22680945
[1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]pyrrolidin-3-yl]methanol
CID 131905298

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-oxo-1H-isoindole-4-carboxamide (CID 50943477) is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-oxo-1H-isoindole-4-carboxamide is NC(=O)c1cccc2c1C(=O)N(CCCN1CCN(c3cccc(Cl)c3)CC1)C2.
What is the InChIKey of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is MUJZADNBZIHJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c23-17-5-2-6-18(14-17)26-12-10-25(11-13-26)8-3-9-27-15-16-4-1-7-19(21(24)28)20(16)22(27)29/h1-2,4-7,14H,3,8-13,15H2,(H2,24,28).
What are the key properties of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-oxo-1H-isoindole-4-carboxamide?
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 412.92 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 50943477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).