1-[4-[benzyl-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]amino]phenyl]ethanone

C25H27N3O2 — CID 44568496

IUPAC1-[4-[benzyl-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(N(Cc2ccccc2)c2cc(C(=O)N3CCCC3)n(C)c2)cc1
InChIInChI=1S/C25H27N3O2/c1-19(29)21-10-12-22(13-11-21)28(17-20-8-4-3-5-9-20)23-16-24(26(2)18-23)25(30)27-14-6-7-15-27/h3-5,8-13,16,18H,6-7,14-15,17H2,1-2H3
InChIKeyDTWNLESPHDGLAQ-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.80
Rot. Bonds6

About 1-[4-[benzyl-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]amino]phenyl]ethanone

1-[4-[benzyl-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]amino]phenyl]ethanone (PubChem CID 44568496) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[4-[benzyl-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[benzyl-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]amino]phenyl]ethanone
PubChem CID44568496
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name1-[4-[benzyl-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(N(Cc2ccccc2)c2cc(C(=O)N3CCCC3)n(C)c2)cc1
InChIInChI=1S/C25H27N3O2/c1-19(29)21-10-12-22(13-11-21)28(17-20-8-4-3-5-9-20)23-16-24(26(2)18-23)25(30)27-14-6-7-15-27/h3-5,8-13,16,18H,6-7,14-15,17H2,1-2H3
InChIKeyDTWNLESPHDGLAQ-UHFFFAOYSA-N
XLogP4.80
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[benzyl-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]amino]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[benzyl-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[benzyl-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]amino]phenyl]ethanone (CID 44568496) is 1-[4-[benzyl-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[benzyl-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[benzyl-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]amino]phenyl]ethanone is CC(=O)c1ccc(N(Cc2ccccc2)c2cc(C(=O)N3CCCC3)n(C)c2)cc1.
What is the InChIKey of 1-[4-[benzyl-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]amino]phenyl]ethanone?
The InChIKey is DTWNLESPHDGLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-19(29)21-10-12-22(13-11-21)28(17-20-8-4-3-5-9-20)23-16-24(26(2)18-23)25(30)27-14-6-7-15-27/h3-5,8-13,16,18H,6-7,14-15,17H2,1-2H3.
What are the key properties of 1-[4-[benzyl-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]amino]phenyl]ethanone?
1-[4-[benzyl-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]amino]phenyl]ethanone has a molecular weight of 401.51 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[benzyl-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]amino]phenyl]ethanone is sourced from PubChem (CID 44568496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).