ethyl 4-[2-[cyclopropyl-[(2,3-dimethylphenyl)carbamoyl]amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C23H29N3O4 — CID 42666784

IUPACethyl 4-[2-[cyclopropyl-[(2,3-dimethylphenyl)carbamoyl]amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(C(=O)Nc2cccc(C)c2C)C2CC2)c1C
InChIInChI=1S/C23H29N3O4/c1-6-30-22(28)21-15(4)20(16(5)24-21)19(27)12-26(17-10-11-17)23(29)25-18-9-7-8-13(2)14(18)3/h7-9,17,24H,6,10-12H2,1-5H3,(H,25,29)
InChIKeyKCHQGRHFUIEZAF-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.30
Rot. Bonds7

About ethyl 4-[2-[cyclopropyl-[(2,3-dimethylphenyl)carbamoyl]amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-[cyclopropyl-[(2,3-dimethylphenyl)carbamoyl]amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42666784) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is ethyl 4-[2-[cyclopropyl-[(2,3-dimethylphenyl)carbamoyl]amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[cyclopropyl-[(2,3-dimethylphenyl)carbamoyl]amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42666784
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Nameethyl 4-[2-[cyclopropyl-[(2,3-dimethylphenyl)carbamoyl]amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(C(=O)Nc2cccc(C)c2C)C2CC2)c1C
InChIInChI=1S/C23H29N3O4/c1-6-30-22(28)21-15(4)20(16(5)24-21)19(27)12-26(17-10-11-17)23(29)25-18-9-7-8-13(2)14(18)3/h7-9,17,24H,6,10-12H2,1-5H3,(H,25,29)
InChIKeyKCHQGRHFUIEZAF-UHFFFAOYSA-N
XLogP4.30
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[2-[cyclopropyl-[(2,3-dimethylphenyl)carbamoyl]amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-[tert-butylcarbamoyl(cyclopropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671151
ethyl 4-[2-[cyclopropyl(ethylcarbamoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671153
ethyl 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46130568
ethyl 4-[2-[(4-chlorophenyl)sulfonyl-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46130703
ethyl 4-[[cyclohexyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091848
ethyl 5-[2-(2,3-dimethylanilino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616491
ethyl 4-[(2-ethylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22515576
ethyl 3,5-dimethyl-4-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate
CID 590700
1-cyclopropyl-3-(2,3-dimethylphenyl)-1-(4-hydroxybutyl)urea
CID 111754137
ethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671150
ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 43953851
ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671271

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[cyclopropyl-[(2,3-dimethylphenyl)carbamoyl]amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[cyclopropyl-[(2,3-dimethylphenyl)carbamoyl]amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42666784) is ethyl 4-[2-[cyclopropyl-[(2,3-dimethylphenyl)carbamoyl]amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[cyclopropyl-[(2,3-dimethylphenyl)carbamoyl]amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[cyclopropyl-[(2,3-dimethylphenyl)carbamoyl]amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CN(C(=O)Nc2cccc(C)c2C)C2CC2)c1C.
What is the InChIKey of ethyl 4-[2-[cyclopropyl-[(2,3-dimethylphenyl)carbamoyl]amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is KCHQGRHFUIEZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-6-30-22(28)21-15(4)20(16(5)24-21)19(27)12-26(17-10-11-17)23(29)25-18-9-7-8-13(2)14(18)3/h7-9,17,24H,6,10-12H2,1-5H3,(H,25,29).
What are the key properties of ethyl 4-[2-[cyclopropyl-[(2,3-dimethylphenyl)carbamoyl]amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[cyclopropyl-[(2,3-dimethylphenyl)carbamoyl]amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[cyclopropyl-[(2,3-dimethylphenyl)carbamoyl]amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42666784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).