methyl 4-[2-[3-ethoxypropyl-(3-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C25H34N2O6 — CID 42677864

IUPACmethyl 4-[2-[3-ethoxypropyl-(3-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOCCCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)C(=O)c1cccc(OC)c1
InChIInChI=1S/C25H34N2O6/c1-7-27-18(4)22(17(3)23(27)25(30)32-6)21(28)16-26(13-10-14-33-8-2)24(29)19-11-9-12-20(15-19)31-5/h9,11-12,15H,7-8,10,13-14,16H2,1-6H3
InChIKeyOUQYVYSVGZLBBI-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.67
Rot. Bonds12

About methyl 4-[2-[3-ethoxypropyl-(3-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

methyl 4-[2-[3-ethoxypropyl-(3-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42677864) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl 4-[2-[3-ethoxypropyl-(3-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[3-ethoxypropyl-(3-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42677864
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Namemethyl 4-[2-[3-ethoxypropyl-(3-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOCCCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)C(=O)c1cccc(OC)c1
InChIInChI=1S/C25H34N2O6/c1-7-27-18(4)22(17(3)23(27)25(30)32-6)21(28)16-26(13-10-14-33-8-2)24(29)19-11-9-12-20(15-19)31-5/h9,11-12,15H,7-8,10,13-14,16H2,1-6H3
InChIKeyOUQYVYSVGZLBBI-UHFFFAOYSA-N
XLogP3.67
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[3-ethoxypropyl-(4-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672797
ethyl 4-[2-[benzoyl(3-ethoxypropyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672799
methyl 1-ethyl-4-[2-[ethyl-(3-fluorobenzoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677730
methyl 4-[2-[(3-methoxybenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93143668
methyl 4-[(2S)-2-[cyclopropyl-(3-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145489
methyl 1-ethyl-4-[2-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42800357
methyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate
CID 42666738
methyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42666724
methyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677690
methyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675911
methyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677966
methyl 4-[2-(3-ethoxypropylamino)acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42670520

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-ethoxypropyl-(3-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[3-ethoxypropyl-(3-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 42677864) is methyl 4-[2-[3-ethoxypropyl-(3-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[3-ethoxypropyl-(3-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[3-ethoxypropyl-(3-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCOCCCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)C(=O)c1cccc(OC)c1.
What is the InChIKey of methyl 4-[2-[3-ethoxypropyl-(3-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is OUQYVYSVGZLBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-7-27-18(4)22(17(3)23(27)25(30)32-6)21(28)16-26(13-10-14-33-8-2)24(29)19-11-9-12-20(15-19)31-5/h9,11-12,15H,7-8,10,13-14,16H2,1-6H3.
What are the key properties of methyl 4-[2-[3-ethoxypropyl-(3-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
methyl 4-[2-[3-ethoxypropyl-(3-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 3.67, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-ethoxypropyl-(3-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42677864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).