2-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzonitrile

C24H27ClN4O — CID 69148434

IUPAC2-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzonitrile
SMILESCc1ccc(NCCCN2CC3CN(C(=O)c4ccccc4C#N)CC3C2)cc1Cl
InChIInChI=1S/C24H27ClN4O/c1-17-7-8-21(11-23(17)25)27-9-4-10-28-13-19-15-29(16-20(19)14-28)24(30)22-6-3-2-5-18(22)12-26/h2-3,5-8,11,19-20,27H,4,9-10,13-16H2,1H3
InChIKeyIHTKGMBMNNQHPS-UHFFFAOYSA-N
MW422.96 g/mol
LogP4.03
Rot. Bonds6

About 2-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzonitrile

2-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzonitrile (PubChem CID 69148434) has the molecular formula C24H27ClN4O and a molecular weight of 422.96 g/mol. Its IUPAC name is 2-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzonitrile
PubChem CID69148434
Molecular FormulaC24H27ClN4O
Molecular Weight422.96 g/mol
Exact Mass422.19
IUPAC Name2-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzonitrile
SMILESCc1ccc(NCCCN2CC3CN(C(=O)c4ccccc4C#N)CC3C2)cc1Cl
InChIInChI=1S/C24H27ClN4O/c1-17-7-8-21(11-23(17)25)27-9-4-10-28-13-19-15-29(16-20(19)14-28)24(30)22-6-3-2-5-18(22)12-26/h2-3,5-8,11,19-20,27H,4,9-10,13-16H2,1H3
InChIKeyIHTKGMBMNNQHPS-UHFFFAOYSA-N
XLogP4.03
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzonitrile?
The IUPAC name of 2-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzonitrile (CID 69148434) is 2-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzonitrile.
What is the SMILES notation for 2-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzonitrile?
The canonical SMILES for 2-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzonitrile is Cc1ccc(NCCCN2CC3CN(C(=O)c4ccccc4C#N)CC3C2)cc1Cl.
What is the InChIKey of 2-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzonitrile?
The InChIKey is IHTKGMBMNNQHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O/c1-17-7-8-21(11-23(17)25)27-9-4-10-28-13-19-15-29(16-20(19)14-28)24(30)22-6-3-2-5-18(22)12-26/h2-3,5-8,11,19-20,27H,4,9-10,13-16H2,1H3.
What are the key properties of 2-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzonitrile?
2-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzonitrile has a molecular weight of 422.96 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzonitrile is sourced from PubChem (CID 69148434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).