N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C26H29Cl2N3O3S — CID 3271245

IUPACN-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H29Cl2N3O3S/c1-19-11-14-35-24(19)17-31(16-20-7-4-3-5-8-20)25(32)18-30(12-6-13-34-2)26(33)29-23-10-9-21(27)15-22(23)28/h3-5,7-11,14-15H,6,12-13,16-18H2,1-2H3,(H,29,33)
InChIKeyIHAFBSHELKJATB-UHFFFAOYSA-N
MW534.51 g/mol
LogP6.46
Rot. Bonds11

About N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3271245) has the molecular formula C26H29Cl2N3O3S and a molecular weight of 534.51 g/mol. Its IUPAC name is N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID3271245
Molecular FormulaC26H29Cl2N3O3S
Molecular Weight534.51 g/mol
Exact Mass533.13
IUPAC NameN-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H29Cl2N3O3S/c1-19-11-14-35-24(19)17-31(16-20-7-4-3-5-8-20)25(32)18-30(12-6-13-34-2)26(33)29-23-10-9-21(27)15-22(23)28/h3-5,7-11,14-15H,6,12-13,16-18H2,1-2H3,(H,29,33)
InChIKeyIHAFBSHELKJATB-UHFFFAOYSA-N
XLogP6.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide 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-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42767512
N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4206527
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide
CID 5220571
N-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4662279
2-[(2,4-dichlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031164
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dichloro-N-(2-methoxyethyl)benzamide
CID 42776528
N-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4687290
N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3438236
N-benzyl-2-[(4-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4252734
N-benzyl-2-[dimethylcarbamoyl(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3653150
2-[(2,5-dichlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3691300
1-benzyl-3-(2-chloro-4-fluorophenyl)-1-(4-methoxybutyl)urea
CID 47489067

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3271245) is N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is COCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is IHAFBSHELKJATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N3O3S/c1-19-11-14-35-24(19)17-31(16-20-7-4-3-5-8-20)25(32)18-30(12-6-13-34-2)26(33)29-23-10-9-21(27)15-22(23)28/h3-5,7-11,14-15H,6,12-13,16-18H2,1-2H3,(H,29,33).
What are the key properties of N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 534.51 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3271245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).