N-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C23H33N3O3S — CID 4687290

IUPACN-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCCCNC(=O)N(CCOC)CC(=O)N(Cc1ccccc1)Cc1sccc1C
InChIInChI=1S/C23H33N3O3S/c1-4-5-12-24-23(28)25(13-14-29-3)18-22(27)26(16-20-9-7-6-8-10-20)17-21-19(2)11-15-30-21/h6-11,15H,4-5,12-14,16-18H2,1-3H3,(H,24,28)
InChIKeyMRXNVOHZMHQSFS-UHFFFAOYSA-N
MW431.60 g/mol
LogP4.04
Rot. Bonds12

About N-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4687290) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is N-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID4687290
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC NameN-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCCCNC(=O)N(CCOC)CC(=O)N(Cc1ccccc1)Cc1sccc1C
InChIInChI=1S/C23H33N3O3S/c1-4-5-12-24-23(28)25(13-14-29-3)18-22(27)26(16-20-9-7-6-8-10-20)17-21-19(2)11-15-30-21/h6-11,15H,4-5,12-14,16-18H2,1-3H3,(H,24,28)
InChIKeyMRXNVOHZMHQSFS-UHFFFAOYSA-N
XLogP4.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.04
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

2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3644659
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide
CID 5220571
N-benzyl-2-[butan-2-yl(butylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4219702
N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3438236
N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5034344
N-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4016147
N-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4662279
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dichloro-N-(2-methoxyethyl)benzamide
CID 42776528
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 3549449
2-[butylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4138678
1-benzyl-1-(2-methoxyethyl)-3-pentylurea
CID 86913997
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide
CID 4141373

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4687290) is N-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCCCNC(=O)N(CCOC)CC(=O)N(Cc1ccccc1)Cc1sccc1C.
What is the InChIKey of N-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is MRXNVOHZMHQSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-4-5-12-24-23(28)25(13-14-29-3)18-22(27)26(16-20-9-7-6-8-10-20)17-21-19(2)11-15-30-21/h6-11,15H,4-5,12-14,16-18H2,1-3H3,(H,24,28).
What are the key properties of N-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 431.60 g/mol, XLogP of 4.04, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4687290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).