N-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C25H38N4O3 — CID 3650210

IUPACN-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(CCCOC)C(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C25H38N4O3/c1-5-7-16-28(19-23-10-8-15-27(23)3)24(30)20-29(17-9-18-32-4)25(31)26-22-13-11-21(6-2)12-14-22/h8,10-15H,5-7,9,16-20H2,1-4H3,(H,26,31)
InChIKeyVNHPSBBWBHGAGU-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.29
Rot. Bonds13

About N-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

N-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 3650210) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is N-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID3650210
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC NameN-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(CCCOC)C(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C25H38N4O3/c1-5-7-16-28(19-23-10-8-15-27(23)3)24(30)20-29(17-9-18-32-4)25(31)26-22-13-11-21(6-2)12-14-22/h8,10-15H,5-7,9,16-20H2,1-4H3,(H,26,31)
InChIKeyVNHPSBBWBHGAGU-UHFFFAOYSA-N
XLogP4.29
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[butyl(phenylcarbamoyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3460069
N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3650207
N-butyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3476329
2-[acetyl(3-methoxypropyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4286427
2-[butyl-[(3-methoxyphenyl)carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5115979
ethyl 2-[[[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate
CID 3650209
1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfanylphenyl)urea
CID 4317615
N-cyclopropyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3894994
2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768077
N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]dodecanamide
CID 42759885
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 5115521
ethyl 4-[[[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]benzoate
CID 5037094

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of N-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 3650210) is N-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for N-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for N-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCCCN(Cc1cccn1C)C(=O)CN(CCCOC)C(=O)Nc1ccc(CC)cc1.
What is the InChIKey of N-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is VNHPSBBWBHGAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-5-7-16-28(19-23-10-8-15-27(23)3)24(30)20-29(17-9-18-32-4)25(31)26-22-13-11-21(6-2)12-14-22/h8,10-15H,5-7,9,16-20H2,1-4H3,(H,26,31).
What are the key properties of N-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
N-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 442.60 g/mol, XLogP of 4.29, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 3650210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).