N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C29H37N3O3S — CID 5038593

IUPACN-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCCOCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C29H37N3O3S/c1-5-35-18-10-17-31(29(34)30-27-14-9-11-22(2)24(27)4)21-28(33)32(19-25-12-7-6-8-13-25)20-26-16-15-23(3)36-26/h6-9,11-16H,5,10,17-21H2,1-4H3,(H,30,34)
InChIKeyGGBBBLKPLBDESQ-UHFFFAOYSA-N
MW507.70 g/mol
LogP6.16
Rot. Bonds12

About N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 5038593) has the molecular formula C29H37N3O3S and a molecular weight of 507.70 g/mol. Its IUPAC name is N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID5038593
Molecular FormulaC29H37N3O3S
Molecular Weight507.70 g/mol
Exact Mass507.26
IUPAC NameN-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCCOCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C29H37N3O3S/c1-5-35-18-10-17-31(29(34)30-27-14-9-11-22(2)24(27)4)21-28(33)32(19-25-12-7-6-8-13-25)20-26-16-15-23(3)36-26/h6-9,11-16H,5,10,17-21H2,1-4H3,(H,30,34)
InChIKeyGGBBBLKPLBDESQ-UHFFFAOYSA-N
XLogP6.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 56.16
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-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3404757
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylacetamide
CID 4041520
N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5225686
N-benzyl-2-[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4239612
N-benzyl-2-[butyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3456038
N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3984327
N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 5023736
2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3561257
ethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate
CID 4527836
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4277313
N-benzyl-2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4301120
N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4206527

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 5038593) is N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)Nc1cccc(C)c1C.
What is the InChIKey of N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is GGBBBLKPLBDESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3S/c1-5-35-18-10-17-31(29(34)30-27-14-9-11-22(2)24(27)4)21-28(33)32(19-25-12-7-6-8-13-25)20-26-16-15-23(3)36-26/h6-9,11-16H,5,10,17-21H2,1-4H3,(H,30,34).
What are the key properties of N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 507.70 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 5038593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).