N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C25H38N4O3 — CID 3650207

IUPACN-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(CCCOC)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C25H38N4O3/c1-6-7-15-28(18-22-13-9-14-27(22)4)23(30)19-29(16-10-17-32-5)25(31)26-24-20(2)11-8-12-21(24)3/h8-9,11-14H,6-7,10,15-19H2,1-5H3,(H,26,31)
InChIKeyBSDVMIQGKJFPCJ-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.34
Rot. Bonds12

About N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 3650207) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID3650207
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC NameN-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(CCCOC)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C25H38N4O3/c1-6-7-15-28(18-22-13-9-14-27(22)4)23(30)19-29(16-10-17-32-5)25(31)26-24-20(2)11-8-12-21(24)3/h8-9,11-14H,6-7,10,15-19H2,1-5H3,(H,26,31)
InChIKeyBSDVMIQGKJFPCJ-UHFFFAOYSA-N
XLogP4.34
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.34
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

N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3492352
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
ethyl 2-[[[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate
CID 3650209
2-[acetyl(3-methoxypropyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4286427
2-[butyl(phenylcarbamoyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3460069
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 3601595
3-(2,6-dichlorophenyl)-1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
CID 42662613
1-(3-methoxypropyl)-3-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
CID 3884877
2-[butyl-[(3-methoxyphenyl)carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5115979
N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]dodecanamide
CID 42759885
2-[butyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3365022

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 3650207) is N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCCCN(Cc1cccn1C)C(=O)CN(CCCOC)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is BSDVMIQGKJFPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-6-7-15-28(18-22-13-9-14-27(22)4)23(30)19-29(16-10-17-32-5)25(31)26-24-20(2)11-8-12-21(24)3/h8-9,11-14H,6-7,10,15-19H2,1-5H3,(H,26,31).
What are the key properties of N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 442.60 g/mol, XLogP of 4.34, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 3650207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).