2-[2-(4-chlorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)-3-oxo-1H-isoindole-1-carboxamide

C24H25ClN4O2 — CID 68771401

IUPAC2-[2-(4-chlorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)-3-oxo-1H-isoindole-1-carboxamide
SMILESCC(CN1C(=O)c2ccccc2C1C(=O)NCCCn1ccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN4O2/c1-17(18-7-9-19(25)10-8-18)15-29-22(20-5-2-3-6-21(20)24(29)31)23(30)27-11-4-13-28-14-12-26-16-28/h2-3,5-10,12,14,16-17,22H,4,11,13,15H2,1H3,(H,27,30)
InChIKeyMBPZVKHXRCNUSC-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.04
Rot. Bonds8

About 2-[2-(4-chlorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)-3-oxo-1H-isoindole-1-carboxamide

2-[2-(4-chlorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 68771401) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)-3-oxo-1H-isoindole-1-carboxamide
PubChem CID68771401
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC Name2-[2-(4-chlorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)-3-oxo-1H-isoindole-1-carboxamide
SMILESCC(CN1C(=O)c2ccccc2C1C(=O)NCCCn1ccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN4O2/c1-17(18-7-9-19(25)10-8-18)15-29-22(20-5-2-3-6-21(20)24(29)31)23(30)27-11-4-13-28-14-12-26-16-28/h2-3,5-10,12,14,16-17,22H,4,11,13,15H2,1H3,(H,27,30)
InChIKeyMBPZVKHXRCNUSC-UHFFFAOYSA-N
XLogP4.04
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
CID 10786515
2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68848777
2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-isoindole-1-carboxamide
CID 68772223
2-[2-(4-chlorophenyl)-2-methylpropyl]-N-(3-fluoropropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 127031270
2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-benzo[de]isoquinoline-1-carboxamide
CID 10765464
3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-3-pyrrol-1-ylpropanamide
CID 110204989
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(3-imidazol-1-ylpropyl)urea
CID 110893650
2-chloro-N-(3-imidazol-1-ylpropyl)-2-phenylacetamide
CID 43243129
3-oxo-N,2-dipropyl-1H-isoindole-1-carboxamide
CID 68771820
(2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94183027
(2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94182707
2-(furan-2-ylmethyl)-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 22585725

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[2-(4-chlorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)-3-oxo-1H-isoindole-1-carboxamide (CID 68771401) is 2-[2-(4-chlorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)-3-oxo-1H-isoindole-1-carboxamide is CC(CN1C(=O)c2ccccc2C1C(=O)NCCCn1ccnc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is MBPZVKHXRCNUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-17(18-7-9-19(25)10-8-18)15-29-22(20-5-2-3-6-21(20)24(29)31)23(30)27-11-4-13-28-14-12-26-16-28/h2-3,5-10,12,14,16-17,22H,4,11,13,15H2,1H3,(H,27,30).
What are the key properties of 2-[2-(4-chlorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)-3-oxo-1H-isoindole-1-carboxamide?
2-[2-(4-chlorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 436.94 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68771401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).