ethane;methyl 4-methyl-3-(propanoylamino)-1H-pyrrole-2-carboxylate;N-[(2-methylphenyl)methyl]propanamide

C25H41N3O4 — CID 177002286

IUPACethane;methyl 4-methyl-3-(propanoylamino)-1H-pyrrole-2-carboxylate;N-[(2-methylphenyl)methyl]propanamide
SMILESCC.CC.CCC(=O)NCc1ccccc1C.CCC(=O)Nc1c(C)c[nH]c1C(=O)OC
InChIInChI=1S/C11H15NO.C10H14N2O3.2C2H6/c1-3-11(13)12-8-10-7-5-4-6-9(10)2;1-4-7(13)12-8-6(2)5-11-9(8)10(14)15-3;2*1-2/h4-7H,3,8H2,1-2H3,(H,12,13);5,11H,4H2,1-3H3,(H,12,13);2*1-2H3
InChIKeyDXCTWBWPQHTLJW-UHFFFAOYSA-N
MW447.62 g/mol
LogP5.53
Rot. Bonds6

About ethane;methyl 4-methyl-3-(propanoylamino)-1H-pyrrole-2-carboxylate;N-[(2-methylphenyl)methyl]propanamide

ethane;methyl 4-methyl-3-(propanoylamino)-1H-pyrrole-2-carboxylate;N-[(2-methylphenyl)methyl]propanamide (PubChem CID 177002286) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is ethane;methyl 4-methyl-3-(propanoylamino)-1H-pyrrole-2-carboxylate;N-[(2-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Nameethane;methyl 4-methyl-3-(propanoylamino)-1H-pyrrole-2-carboxylate;N-[(2-methylphenyl)methyl]propanamide
PubChem CID177002286
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Nameethane;methyl 4-methyl-3-(propanoylamino)-1H-pyrrole-2-carboxylate;N-[(2-methylphenyl)methyl]propanamide
SMILESCC.CC.CCC(=O)NCc1ccccc1C.CCC(=O)Nc1c(C)c[nH]c1C(=O)OC
InChIInChI=1S/C11H15NO.C10H14N2O3.2C2H6/c1-3-11(13)12-8-10-7-5-4-6-9(10)2;1-4-7(13)12-8-6(2)5-11-9(8)10(14)15-3;2*1-2/h4-7H,3,8H2,1-2H3,(H,12,13);5,11H,4H2,1-3H3,(H,12,13);2*1-2H3
InChIKeyDXCTWBWPQHTLJW-UHFFFAOYSA-N
XLogP5.53
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethane;methyl 4-methyl-3-(propanoylamino)-1H-pyrrole-2-carboxylate;N-[(2-methylphenyl)methyl]propanamide 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 ethane;methyl 4-methyl-3-(propanoylamino)-1H-pyrrole-2-carboxylate;N-[(2-methylphenyl)methyl]propanamide?
The IUPAC name of ethane;methyl 4-methyl-3-(propanoylamino)-1H-pyrrole-2-carboxylate;N-[(2-methylphenyl)methyl]propanamide (CID 177002286) is ethane;methyl 4-methyl-3-(propanoylamino)-1H-pyrrole-2-carboxylate;N-[(2-methylphenyl)methyl]propanamide.
What is the SMILES notation for ethane;methyl 4-methyl-3-(propanoylamino)-1H-pyrrole-2-carboxylate;N-[(2-methylphenyl)methyl]propanamide?
The canonical SMILES for ethane;methyl 4-methyl-3-(propanoylamino)-1H-pyrrole-2-carboxylate;N-[(2-methylphenyl)methyl]propanamide is CC.CC.CCC(=O)NCc1ccccc1C.CCC(=O)Nc1c(C)c[nH]c1C(=O)OC.
What is the InChIKey of ethane;methyl 4-methyl-3-(propanoylamino)-1H-pyrrole-2-carboxylate;N-[(2-methylphenyl)methyl]propanamide?
The InChIKey is DXCTWBWPQHTLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.C10H14N2O3.2C2H6/c1-3-11(13)12-8-10-7-5-4-6-9(10)2;1-4-7(13)12-8-6(2)5-11-9(8)10(14)15-3;2*1-2/h4-7H,3,8H2,1-2H3,(H,12,13);5,11H,4H2,1-3H3,(H,12,13);2*1-2H3.
What are the key properties of ethane;methyl 4-methyl-3-(propanoylamino)-1H-pyrrole-2-carboxylate;N-[(2-methylphenyl)methyl]propanamide?
ethane;methyl 4-methyl-3-(propanoylamino)-1H-pyrrole-2-carboxylate;N-[(2-methylphenyl)methyl]propanamide has a molecular weight of 447.62 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-methyl-3-(propanoylamino)-1H-pyrrole-2-carboxylate;N-[(2-methylphenyl)methyl]propanamide is sourced from PubChem (CID 177002286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).