2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C22H30Cl2N4O3 — CID 5123101

IUPAC2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCOCCN(Cc1cccn1C)C(=O)CN(CC(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H30Cl2N4O3/c1-16(2)13-28(22(30)25-17-7-8-19(23)20(24)12-17)15-21(29)27(10-11-31-4)14-18-6-5-9-26(18)3/h5-9,12,16H,10-11,13-15H2,1-4H3,(H,25,30)
InChIKeyWZDUPEDUEDLAPA-UHFFFAOYSA-N
MW469.41 g/mol
LogP4.50
Rot. Bonds10

About 2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 5123101) has the molecular formula C22H30Cl2N4O3 and a molecular weight of 469.41 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID5123101
Molecular FormulaC22H30Cl2N4O3
Molecular Weight469.41 g/mol
Exact Mass468.17
IUPAC Name2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCOCCN(Cc1cccn1C)C(=O)CN(CC(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H30Cl2N4O3/c1-16(2)13-28(22(30)25-17-7-8-19(23)20(24)12-17)15-21(29)27(10-11-31-4)14-18-6-5-9-26(18)3/h5-9,12,16H,10-11,13-15H2,1-4H3,(H,25,30)
InChIKeyWZDUPEDUEDLAPA-UHFFFAOYSA-N
XLogP4.50
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5164133
3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3941694
N-cyclopropyl-2-[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4273329
2-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4681270
2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768077
N-(2-methoxyethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4660693
N-butan-2-yl-3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4665643
2-[(3,4-dimethylphenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3562437
2-[butyl(phenylcarbamoyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3460069
2-[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3999524
2-[butyl-[(3-methoxyphenyl)carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5115979
N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide
CID 42767957

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 5123101) is 2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is COCCN(Cc1cccn1C)C(=O)CN(CC(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is WZDUPEDUEDLAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N4O3/c1-16(2)13-28(22(30)25-17-7-8-19(23)20(24)12-17)15-21(29)27(10-11-31-4)14-18-6-5-9-26(18)3/h5-9,12,16H,10-11,13-15H2,1-4H3,(H,25,30).
What are the key properties of 2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 469.41 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 5123101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).