N-butan-2-yl-4-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C21H28N2O3 — CID 42856625

IUPACN-butan-2-yl-4-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCCC(C)NC(=O)c1[nH]c(C)c(C(=O)COc2cc(C)cc(C)c2)c1C
InChIInChI=1S/C21H28N2O3/c1-7-14(4)22-21(25)20-15(5)19(16(6)23-20)18(24)11-26-17-9-12(2)8-13(3)10-17/h8-10,14,23H,7,11H2,1-6H3,(H,22,25)
InChIKeyGLMZTKPKTHIWOZ-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.04
Rot. Bonds7

About N-butan-2-yl-4-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

N-butan-2-yl-4-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 42856625) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-butan-2-yl-4-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID42856625
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN-butan-2-yl-4-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCCC(C)NC(=O)c1[nH]c(C)c(C(=O)COc2cc(C)cc(C)c2)c1C
InChIInChI=1S/C21H28N2O3/c1-7-14(4)22-21(25)20-15(5)19(16(6)23-20)18(24)11-26-17-9-12(2)8-13(3)10-17/h8-10,14,23H,7,11H2,1-6H3,(H,22,25)
InChIKeyGLMZTKPKTHIWOZ-UHFFFAOYSA-N
XLogP4.04
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-butan-2-yl-4-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide 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 N-butan-2-yl-4-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-butan-2-yl-4-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 42856625) is N-butan-2-yl-4-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-butan-2-yl-4-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-butan-2-yl-4-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CCC(C)NC(=O)c1[nH]c(C)c(C(=O)COc2cc(C)cc(C)c2)c1C.
What is the InChIKey of N-butan-2-yl-4-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is GLMZTKPKTHIWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-7-14(4)22-21(25)20-15(5)19(16(6)23-20)18(24)11-26-17-9-12(2)8-13(3)10-17/h8-10,14,23H,7,11H2,1-6H3,(H,22,25).
What are the key properties of N-butan-2-yl-4-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
N-butan-2-yl-4-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 42856625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).