2-methoxyethyl 5-[[5-chloro-2-(propylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H26ClN3O5 — CID 55896504

IUPAC2-methoxyethyl 5-[[5-chloro-2-(propylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCCNC(=O)c1ccc(Cl)cc1NC(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C
InChIInChI=1S/C21H26ClN3O5/c1-5-8-23-19(26)15-7-6-14(22)11-16(15)25-20(27)18-12(2)17(13(3)24-18)21(28)30-10-9-29-4/h6-7,11,24H,5,8-10H2,1-4H3,(H,23,26)(H,25,27)
InChIKeyKKJMDSXHFAUKNM-UHFFFAOYSA-N
MW435.91 g/mol
LogP3.48
Rot. Bonds9

About 2-methoxyethyl 5-[[5-chloro-2-(propylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

2-methoxyethyl 5-[[5-chloro-2-(propylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55896504) has the molecular formula C21H26ClN3O5 and a molecular weight of 435.91 g/mol. Its IUPAC name is 2-methoxyethyl 5-[[5-chloro-2-(propylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-[[5-chloro-2-(propylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55896504
Molecular FormulaC21H26ClN3O5
Molecular Weight435.91 g/mol
Exact Mass435.16
IUPAC Name2-methoxyethyl 5-[[5-chloro-2-(propylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCCNC(=O)c1ccc(Cl)cc1NC(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C
InChIInChI=1S/C21H26ClN3O5/c1-5-8-23-19(26)15-7-6-14(22)11-16(15)25-20(27)18-12(2)17(13(3)24-18)21(28)30-10-9-29-4/h6-7,11,24H,5,8-10H2,1-4H3,(H,23,26)(H,25,27)
InChIKeyKKJMDSXHFAUKNM-UHFFFAOYSA-N
XLogP3.48
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.48
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

4-chloro-2-[[2-(2-methoxyethylamino)acetyl]amino]-N-propylbenzamide
CID 119712122
2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46487863
methyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26114629
2-methoxyethyl 5-[(2-butoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55905372
2-O-(4-chloro-2-methylphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55755697
ethyl 5-[2-(3-chlorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27838629
2-methoxyethyl 5-[(5-bromo-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55906428
N-[5-chloro-2-(2-methoxyethylcarbamoyl)phenyl]-2,6-dimethylbenzamide
CID 175979145
ethyl 5-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 35355170
ethyl 5-[(2-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17394287
2-methoxyethyl 5-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46479088
4-chloro-2-[[2-(cyclopropylmethylamino)acetyl]amino]-N-propylbenzamide
CID 119712108

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[[5-chloro-2-(propylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-[[5-chloro-2-(propylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55896504) is 2-methoxyethyl 5-[[5-chloro-2-(propylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-[[5-chloro-2-(propylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-[[5-chloro-2-(propylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCCNC(=O)c1ccc(Cl)cc1NC(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C.
What is the InChIKey of 2-methoxyethyl 5-[[5-chloro-2-(propylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KKJMDSXHFAUKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O5/c1-5-8-23-19(26)15-7-6-14(22)11-16(15)25-20(27)18-12(2)17(13(3)24-18)21(28)30-10-9-29-4/h6-7,11,24H,5,8-10H2,1-4H3,(H,23,26)(H,25,27).
What are the key properties of 2-methoxyethyl 5-[[5-chloro-2-(propylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
2-methoxyethyl 5-[[5-chloro-2-(propylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 435.91 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-[[5-chloro-2-(propylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55896504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).