1-[benzyl(1H-pyrrol-2-ylmethyl)amino]-3-methylbutan-2-one

C17H22N2O — CID 176995296

IUPAC1-[benzyl(1H-pyrrol-2-ylmethyl)amino]-3-methylbutan-2-one
SMILESCC(C)C(=O)CN(Cc1ccccc1)Cc1ccc[nH]1
InChIInChI=1S/C17H22N2O/c1-14(2)17(20)13-19(12-16-9-6-10-18-16)11-15-7-4-3-5-8-15/h3-10,14,18H,11-13H2,1-2H3
InChIKeyNLERHOZDFQEUAE-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.24
Rot. Bonds7

About 1-[benzyl(1H-pyrrol-2-ylmethyl)amino]-3-methylbutan-2-one

1-[benzyl(1H-pyrrol-2-ylmethyl)amino]-3-methylbutan-2-one (PubChem CID 176995296) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-[benzyl(1H-pyrrol-2-ylmethyl)amino]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[benzyl(1H-pyrrol-2-ylmethyl)amino]-3-methylbutan-2-one
PubChem CID176995296
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name1-[benzyl(1H-pyrrol-2-ylmethyl)amino]-3-methylbutan-2-one
SMILESCC(C)C(=O)CN(Cc1ccccc1)Cc1ccc[nH]1
InChIInChI=1S/C17H22N2O/c1-14(2)17(20)13-19(12-16-9-6-10-18-16)11-15-7-4-3-5-8-15/h3-10,14,18H,11-13H2,1-2H3
InChIKeyNLERHOZDFQEUAE-UHFFFAOYSA-N
XLogP3.24
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[benzyl(1H-pyrrol-2-ylmethyl)amino]-3-methylbutan-2-one 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-[benzyl(1H-pyrrol-2-ylmethyl)amino]-3-methylbutan-2-one?
The IUPAC name of 1-[benzyl(1H-pyrrol-2-ylmethyl)amino]-3-methylbutan-2-one (CID 176995296) is 1-[benzyl(1H-pyrrol-2-ylmethyl)amino]-3-methylbutan-2-one.
What is the SMILES notation for 1-[benzyl(1H-pyrrol-2-ylmethyl)amino]-3-methylbutan-2-one?
The canonical SMILES for 1-[benzyl(1H-pyrrol-2-ylmethyl)amino]-3-methylbutan-2-one is CC(C)C(=O)CN(Cc1ccccc1)Cc1ccc[nH]1.
What is the InChIKey of 1-[benzyl(1H-pyrrol-2-ylmethyl)amino]-3-methylbutan-2-one?
The InChIKey is NLERHOZDFQEUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-14(2)17(20)13-19(12-16-9-6-10-18-16)11-15-7-4-3-5-8-15/h3-10,14,18H,11-13H2,1-2H3.
What are the key properties of 1-[benzyl(1H-pyrrol-2-ylmethyl)amino]-3-methylbutan-2-one?
1-[benzyl(1H-pyrrol-2-ylmethyl)amino]-3-methylbutan-2-one has a molecular weight of 270.38 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(1H-pyrrol-2-ylmethyl)amino]-3-methylbutan-2-one is sourced from PubChem (CID 176995296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).