ethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate

C18H28N2O4 — CID 42823981

IUPACethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)C(C)N(C)C(=O)CC)c(C)n1CC
InChIInChI=1S/C18H28N2O4/c1-8-14(21)19(7)13(6)17(22)15-11(4)16(18(23)24-10-3)20(9-2)12(15)5/h13H,8-10H2,1-7H3
InChIKeyMXAJTIUFBTWIHQ-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.74
Rot. Bonds7

About ethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate

ethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate (PubChem CID 42823981) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate
PubChem CID42823981
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nameethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)C(C)N(C)C(=O)CC)c(C)n1CC
InChIInChI=1S/C18H28N2O4/c1-8-14(21)19(7)13(6)17(22)15-11(4)16(18(23)24-10-3)20(9-2)12(15)5/h13H,8-10H2,1-7H3
InChIKeyMXAJTIUFBTWIHQ-UHFFFAOYSA-N
XLogP2.74
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-[tert-butylcarbamoyl(methyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679864
ethyl 1-ethyl-4-[2-[furan-2-carbonyl(methyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42679851
ethyl 1-ethyl-3,5-dimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42674846
ethyl 4-[2-[cyclopropyl(3-methylbutanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674897
methyl 4-[(2S)-2-[cyclopropyl(propanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145476
ethyl 4-[2-[(4-chlorobenzoyl)-ethylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679826
ethyl 4-[2-[benzenesulfonyl(ethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679865
ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-ethylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93146032
ethyl 4-[2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674848
ethyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674986
ethyl 4-(dibutylcarbamoyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 43954055
ethyl 1-ethyl-4-[2-[furan-2-carbonyl(2-methylpropyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42674845

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate (CID 42823981) is ethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)C(C)N(C)C(=O)CC)c(C)n1CC.
What is the InChIKey of ethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate?
The InChIKey is MXAJTIUFBTWIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-8-14(21)19(7)13(6)17(22)15-11(4)16(18(23)24-10-3)20(9-2)12(15)5/h13H,8-10H2,1-7H3.
What are the key properties of ethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate?
ethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 42823981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).