N-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide

C23H33N3O3S — CID 4016147

IUPACN-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCCNC(=O)N(CCCOC)CC(=O)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C23H33N3O3S/c1-3-4-13-24-23(28)25(14-9-15-29-2)19-22(27)26(18-21-12-8-16-30-21)17-20-10-6-5-7-11-20/h5-8,10-12,16H,3-4,9,13-15,17-19H2,1-2H3,(H,24,28)
InChIKeyHJKMGNKBDBRDDB-UHFFFAOYSA-N
MW431.60 g/mol
LogP4.13
Rot. Bonds13

About N-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4016147) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is N-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID4016147
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC NameN-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCCNC(=O)N(CCCOC)CC(=O)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C23H33N3O3S/c1-3-4-13-24-23(28)25(14-9-15-29-2)19-22(27)26(18-21-12-8-16-30-21)17-20-10-6-5-7-11-20/h5-8,10-12,16H,3-4,9,13-15,17-19H2,1-2H3,(H,24,28)
InChIKeyHJKMGNKBDBRDDB-UHFFFAOYSA-N
XLogP4.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.13
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-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide
CID 3979411
ethyl 4-[[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(3-methoxypropyl)amino]-4-oxobutanoate
CID 3940148
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)octanamide
CID 4288111
N-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4687290
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(3-methoxypropyl)benzamide
CID 4988651
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methoxy-N-(3-methoxypropyl)benzamide
CID 42777574
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide
CID 4109622
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide
CID 5021949
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 4517686
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylacetamide
CID 5193233
N-benzyl-2-[3-ethoxypropyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3943687
ethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate
CID 4527836

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 4016147) is N-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide is CCCCNC(=O)N(CCCOC)CC(=O)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of N-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is HJKMGNKBDBRDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-3-4-13-24-23(28)25(14-9-15-29-2)19-22(27)26(18-21-12-8-16-30-21)17-20-10-6-5-7-11-20/h5-8,10-12,16H,3-4,9,13-15,17-19H2,1-2H3,(H,24,28).
What are the key properties of N-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
N-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 431.60 g/mol, XLogP of 4.13, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4016147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).