ethyl 2-[[[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate

C21H36N4O5 — CID 3650209

IUPACethyl 2-[[[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate
SMILESCCCCN(Cc1cccn1C)C(=O)CN(CCCOC)C(=O)NCC(=O)OCC
InChIInChI=1S/C21H36N4O5/c1-5-7-12-24(16-18-10-8-11-23(18)3)19(26)17-25(13-9-14-29-4)21(28)22-15-20(27)30-6-2/h8,10-11H,5-7,9,12-17H2,1-4H3,(H,22,28)
InChIKeyFBUPFQNORXLKIZ-UHFFFAOYSA-N
MW424.54 g/mol
LogP1.76
Rot. Bonds14

About ethyl 2-[[[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate

ethyl 2-[[[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate (PubChem CID 3650209) has the molecular formula C21H36N4O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is ethyl 2-[[[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate
PubChem CID3650209
Molecular FormulaC21H36N4O5
Molecular Weight424.54 g/mol
Exact Mass424.27
IUPAC Nameethyl 2-[[[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate
SMILESCCCCN(Cc1cccn1C)C(=O)CN(CCCOC)C(=O)NCC(=O)OCC
InChIInChI=1S/C21H36N4O5/c1-5-7-12-24(16-18-10-8-11-23(18)3)19(26)17-25(13-9-14-29-4)21(28)22-15-20(27)30-6-2/h8,10-11H,5-7,9,12-17H2,1-4H3,(H,22,28)
InChIKeyFBUPFQNORXLKIZ-UHFFFAOYSA-N
XLogP1.76
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate 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

N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3650207
2-[acetyl(3-methoxypropyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4286427
N-butyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3476329
N-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3650210
N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]dodecanamide
CID 42759885
2-[butyl(phenylcarbamoyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3460069
ethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate
CID 3471865
3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 3985502
ethyl 4-[2-methoxyethyl-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate
CID 4553190
4-butoxy-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 5184759
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 42767486
N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3492352

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate (CID 3650209) is ethyl 2-[[[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate is CCCCN(Cc1cccn1C)C(=O)CN(CCCOC)C(=O)NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate?
The InChIKey is FBUPFQNORXLKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O5/c1-5-7-12-24(16-18-10-8-11-23(18)3)19(26)17-25(13-9-14-29-4)21(28)22-15-20(27)30-6-2/h8,10-11H,5-7,9,12-17H2,1-4H3,(H,22,28).
What are the key properties of ethyl 2-[[[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate?
ethyl 2-[[[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate has a molecular weight of 424.54 g/mol, XLogP of 1.76, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate is sourced from PubChem (CID 3650209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).