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

C26H40N4O3 — CID 3492352

IUPACN-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(CCCOCC)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C26H40N4O3/c1-6-8-16-29(19-23-14-10-15-28(23)5)24(31)20-30(17-11-18-33-7-2)26(32)27-25-21(3)12-9-13-22(25)4/h9-10,12-15H,6-8,11,16-20H2,1-5H3,(H,27,32)
InChIKeyVBRGWXYWHAOVDA-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.73
Rot. Bonds13

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

N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 3492352) has the molecular formula C26H40N4O3 and a molecular weight of 456.63 g/mol. Its IUPAC name is N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID3492352
Molecular FormulaC26H40N4O3
Molecular Weight456.63 g/mol
Exact Mass456.31
IUPAC NameN-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(CCCOCC)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C26H40N4O3/c1-6-8-16-29(19-23-14-10-15-28(23)5)24(31)20-30(17-11-18-33-7-2)26(32)27-25-21(3)12-9-13-22(25)4/h9-10,12-15H,6-8,11,16-20H2,1-5H3,(H,27,32)
InChIKeyVBRGWXYWHAOVDA-UHFFFAOYSA-N
XLogP4.73
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.73
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-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3650207
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]acetamide
CID 3638680
N-butyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3476329
(2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide
CID 7348081
2-[butyl(phenylcarbamoyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3460069
2-[(2,3-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768091
N-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3650210
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 3601595
ethyl 2-[[[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate
CID 3650209
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)naphthalene-2-carboxamide
CID 4541254
2-[butyl-[(3-methoxyphenyl)carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5115979
2-[acetyl(3-methoxypropyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4286427

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 3492352) is N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCCCN(Cc1cccn1C)C(=O)CN(CCCOCC)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is VBRGWXYWHAOVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O3/c1-6-8-16-29(19-23-14-10-15-28(23)5)24(31)20-30(17-11-18-33-7-2)26(32)27-25-21(3)12-9-13-22(25)4/h9-10,12-15H,6-8,11,16-20H2,1-5H3,(H,27,32).
What are the key properties of N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 456.63 g/mol, XLogP of 4.73, 13 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-ethoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 3492352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).