[4-(N-benzyl-3,5-dimethylanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone

C25H29N3O — CID 44568353

IUPAC[4-(N-benzyl-3,5-dimethylanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C)cc(N(Cc2ccccc2)c2cc(C(=O)N3CCCC3)n(C)c2)c1
InChIInChI=1S/C25H29N3O/c1-19-13-20(2)15-22(14-19)28(17-21-9-5-4-6-10-21)23-16-24(26(3)18-23)25(29)27-11-7-8-12-27/h4-6,9-10,13-16,18H,7-8,11-12,17H2,1-3H3
InChIKeyZGUPKATVJOESLB-UHFFFAOYSA-N
MW387.53 g/mol
LogP5.22
Rot. Bonds5

About [4-(N-benzyl-3,5-dimethylanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone

[4-(N-benzyl-3,5-dimethylanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 44568353) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is [4-(N-benzyl-3,5-dimethylanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(N-benzyl-3,5-dimethylanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID44568353
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name[4-(N-benzyl-3,5-dimethylanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C)cc(N(Cc2ccccc2)c2cc(C(=O)N3CCCC3)n(C)c2)c1
InChIInChI=1S/C25H29N3O/c1-19-13-20(2)15-22(14-19)28(17-21-9-5-4-6-10-21)23-16-24(26(3)18-23)25(29)27-11-7-8-12-27/h4-6,9-10,13-16,18H,7-8,11-12,17H2,1-3H3
InChIKeyZGUPKATVJOESLB-UHFFFAOYSA-N
XLogP5.22
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(N-benzyl-3,5-dimethylanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(N-benzyl-3,5-dimethylanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 44568353) is [4-(N-benzyl-3,5-dimethylanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(N-benzyl-3,5-dimethylanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(N-benzyl-3,5-dimethylanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone is Cc1cc(C)cc(N(Cc2ccccc2)c2cc(C(=O)N3CCCC3)n(C)c2)c1.
What is the InChIKey of [4-(N-benzyl-3,5-dimethylanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is ZGUPKATVJOESLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-19-13-20(2)15-22(14-19)28(17-21-9-5-4-6-10-21)23-16-24(26(3)18-23)25(29)27-11-7-8-12-27/h4-6,9-10,13-16,18H,7-8,11-12,17H2,1-3H3.
What are the key properties of [4-(N-benzyl-3,5-dimethylanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[4-(N-benzyl-3,5-dimethylanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 387.53 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-benzyl-3,5-dimethylanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 44568353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).