2-methoxyethyl 5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H31N3O5 — CID 55805985

IUPAC2-methoxyethyl 5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)NCCNC(=O)C2CCCCC2)c1C
InChIInChI=1S/C20H31N3O5/c1-13-16(20(26)28-12-11-27-3)14(2)23-17(13)19(25)22-10-9-21-18(24)15-7-5-4-6-8-15/h15,23H,4-12H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyCLYCZKRPTKKPBU-UHFFFAOYSA-N
MW393.48 g/mol
LogP1.86
Rot. Bonds9

About 2-methoxyethyl 5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

2-methoxyethyl 5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55805985) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-methoxyethyl 5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55805985
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Name2-methoxyethyl 5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)NCCNC(=O)C2CCCCC2)c1C
InChIInChI=1S/C20H31N3O5/c1-13-16(20(26)28-12-11-27-3)14(2)23-17(13)19(25)22-10-9-21-18(24)15-7-5-4-6-8-15/h15,23H,4-12H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyCLYCZKRPTKKPBU-UHFFFAOYSA-N
XLogP1.86
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51153259
2-methoxyethyl 2,4-dimethyl-5-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 55724421
2-methoxyethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46488566
methyl 5-[(3R)-3-(2-methoxyethylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065617
ethyl 5-(3-cyclohexyloxypropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46667184
2-methoxyethyl 2,4-dimethyl-5-[3-(2-oxoazepan-1-yl)propylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 46471067
2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 60610383
N-[2-(2-methoxyethylamino)ethyl]cycloheptanecarboxamide
CID 82994613
methyl 5-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56525598
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
methyl 5-[(3S)-3-(butylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 94368543
methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 53067425

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55805985) is 2-methoxyethyl 5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)NCCNC(=O)C2CCCCC2)c1C.
What is the InChIKey of 2-methoxyethyl 5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is CLYCZKRPTKKPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-13-16(20(26)28-12-11-27-3)14(2)23-17(13)19(25)22-10-9-21-18(24)15-7-5-4-6-8-15/h15,23H,4-12H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of 2-methoxyethyl 5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
2-methoxyethyl 5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 1.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55805985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).