ethyl 2,4-dimethyl-5-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

C21H27N3O4 — CID 34727036

IUPACethyl 2,4-dimethyl-5-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2C(=O)NCC(C)C)c1C
InChIInChI=1S/C21H27N3O4/c1-6-28-21(27)17-13(4)18(23-14(17)5)20(26)24-16-10-8-7-9-15(16)19(25)22-11-12(2)3/h7-10,12,23H,6,11H2,1-5H3,(H,22,25)(H,24,26)
InChIKeyJRONVSKYVWBAJR-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.45
Rot. Bonds7

About ethyl 2,4-dimethyl-5-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 34727036) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID34727036
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Nameethyl 2,4-dimethyl-5-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2C(=O)NCC(C)C)c1C
InChIInChI=1S/C21H27N3O4/c1-6-28-21(27)17-13(4)18(23-14(17)5)20(26)24-16-10-8-7-9-15(16)19(25)22-11-12(2)3/h7-10,12,23H,6,11H2,1-5H3,(H,22,25)(H,24,26)
InChIKeyJRONVSKYVWBAJR-UHFFFAOYSA-N
XLogP3.45
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082478
ethyl 2,4-dimethyl-5-[(2-propan-2-ylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17445476
ethyl 5-[(2-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17394287
ethyl 5-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42998632
propan-2-yl 5-[(2-carbamoylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9399113
ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate
CID 959524
ethyl 2-[[4-(2-methylpropylcarbamoyl)benzoyl]amino]benzoate
CID 109044011
ethyl 2,4-dimethyl-5-[(2-propoxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 26898092
ethyl 5-[(2,3-difluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 60596807
4-O-ethyl 2-O-[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 51454432
2-[(2-ethoxybenzoyl)amino]-N-(2-methylpropyl)benzamide
CID 37003750
2-O-ethyl 4-O-[2-(2-methylpropylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2704564

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 34727036) is ethyl 2,4-dimethyl-5-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2C(=O)NCC(C)C)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is JRONVSKYVWBAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-6-28-21(27)17-13(4)18(23-14(17)5)20(26)24-16-10-8-7-9-15(16)19(25)22-11-12(2)3/h7-10,12,23H,6,11H2,1-5H3,(H,22,25)(H,24,26).
What are the key properties of ethyl 2,4-dimethyl-5-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 34727036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).