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

C25H35N3O3 — CID 53091848

IUPACethyl 4-[[cyclohexyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(C(=O)Nc2ccc(C)cc2C)C2CCCCC2)c1C
InChIInChI=1S/C25H35N3O3/c1-6-31-24(29)23-18(4)21(19(5)26-23)15-28(20-10-8-7-9-11-20)25(30)27-22-13-12-16(2)14-17(22)3/h12-14,20,26H,6-11,15H2,1-5H3,(H,27,30)
InChIKeyJXLBZJQTHWUTSO-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.79
Rot. Bonds6

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

ethyl 4-[[cyclohexyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 53091848) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is ethyl 4-[[cyclohexyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[cyclohexyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID53091848
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Nameethyl 4-[[cyclohexyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(C(=O)Nc2ccc(C)cc2C)C2CCCCC2)c1C
InChIInChI=1S/C25H35N3O3/c1-6-31-24(29)23-18(4)21(19(5)26-23)15-28(20-10-8-7-9-11-20)25(30)27-22-13-12-16(2)14-17(22)3/h12-14,20,26H,6-11,15H2,1-5H3,(H,27,30)
InChIKeyJXLBZJQTHWUTSO-UHFFFAOYSA-N
XLogP5.79
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[(5-chloro-2-methoxyphenyl)carbamoyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53008972
ethyl 4-[[cyclohexyl-(4-fluorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091919
1-cyclohexyl-3-(2,4-dimethylphenyl)-1-methylurea
CID 4089734
ethyl 4-[[cyclohexyl-[4-(propanoylamino)phenyl]sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091929
4-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278743
ethyl 4-[[(4-bromophenyl)sulfonyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091932
ethyl 4-[2-[cyclopropyl-[(2,3-dimethylphenyl)carbamoyl]amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42666784
ethyl 4-[[(5-chloro-2-methylphenyl)carbamoyl-[(4-methylphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091752
ethyl 4-[[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091930
2-O-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634303
3-[acetyl(cycloheptyl)amino]-N-(2,4-dimethylphenyl)propanamide
CID 113122707
1-cyclohexyl-3-[(2,4-dimethylphenyl)carbamoyl]-1-methylsulfonylurea
CID 23800118

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[cyclohexyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[cyclohexyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 53091848) is ethyl 4-[[cyclohexyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[cyclohexyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[cyclohexyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(C(=O)Nc2ccc(C)cc2C)C2CCCCC2)c1C.
What is the InChIKey of ethyl 4-[[cyclohexyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is JXLBZJQTHWUTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-6-31-24(29)23-18(4)21(19(5)26-23)15-28(20-10-8-7-9-11-20)25(30)27-22-13-12-16(2)14-17(22)3/h12-14,20,26H,6-11,15H2,1-5H3,(H,27,30).
What are the key properties of ethyl 4-[[cyclohexyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[cyclohexyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[cyclohexyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53091848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).