[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxyphenyl)methanone

C25H32ClN3O2 — CID 69147489

IUPAC[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1CC2CN(CCCNc3ccc(C)c(Cl)c3)CC2C1
InChIInChI=1S/C25H32ClN3O2/c1-3-31-24-8-5-4-7-22(24)25(30)29-16-19-14-28(15-20(19)17-29)12-6-11-27-21-10-9-18(2)23(26)13-21/h4-5,7-10,13,19-20,27H,3,6,11-12,14-17H2,1-2H3
InChIKeyASBFZUAAUSCIBU-UHFFFAOYSA-N
MW442.00 g/mol
LogP4.55
Rot. Bonds8

About [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxyphenyl)methanone

[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxyphenyl)methanone (PubChem CID 69147489) has the molecular formula C25H32ClN3O2 and a molecular weight of 442.00 g/mol. Its IUPAC name is [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxyphenyl)methanone
PubChem CID69147489
Molecular FormulaC25H32ClN3O2
Molecular Weight442.00 g/mol
Exact Mass441.22
IUPAC Name[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1CC2CN(CCCNc3ccc(C)c(Cl)c3)CC2C1
InChIInChI=1S/C25H32ClN3O2/c1-3-31-24-8-5-4-7-22(24)25(30)29-16-19-14-28(15-20(19)17-29)12-6-11-27-21-10-9-18(2)23(26)13-21/h4-5,7-10,13,19-20,27H,3,6,11-12,14-17H2,1-2H3
InChIKeyASBFZUAAUSCIBU-UHFFFAOYSA-N
XLogP4.55
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.00
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxyphenyl)methanone with MolForge

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Related Compounds

2-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzonitrile
CID 69148434
1-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 58945958
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone
CID 69146191
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 69149218
(2-chloro-6-fluoro-3-methylphenyl)-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 69149503
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methoxy-3-methyl-1H-indol-2-yl)methanone
CID 69149739
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)phenyl]methanone
CID 69147302
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 69148702
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 69146912
N-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline
CID 69148663
N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylaniline
CID 68581950
3-chloro-N-[3-[5-(2-chloro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide
CID 69147682

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxyphenyl)methanone?
The IUPAC name of [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxyphenyl)methanone (CID 69147489) is [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxyphenyl)methanone.
What is the SMILES notation for [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxyphenyl)methanone?
The canonical SMILES for [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxyphenyl)methanone is CCOc1ccccc1C(=O)N1CC2CN(CCCNc3ccc(C)c(Cl)c3)CC2C1.
What is the InChIKey of [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxyphenyl)methanone?
The InChIKey is ASBFZUAAUSCIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O2/c1-3-31-24-8-5-4-7-22(24)25(30)29-16-19-14-28(15-20(19)17-29)12-6-11-27-21-10-9-18(2)23(26)13-21/h4-5,7-10,13,19-20,27H,3,6,11-12,14-17H2,1-2H3.
What are the key properties of [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxyphenyl)methanone?
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxyphenyl)methanone has a molecular weight of 442.00 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxyphenyl)methanone is sourced from PubChem (CID 69147489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).