2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C23H32FN3O3S — CID 3644659

IUPAC2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCCCNC(=O)N(CCOC)CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C
InChIInChI=1S/C23H32FN3O3S/c1-4-5-11-25-23(29)26(12-13-30-3)17-22(28)27(16-21-18(2)10-14-31-21)15-19-6-8-20(24)9-7-19/h6-10,14H,4-5,11-13,15-17H2,1-3H3,(H,25,29)
InChIKeyFHYGKXWSMBNCQT-UHFFFAOYSA-N
MW449.59 g/mol
LogP4.18
Rot. Bonds12

About 2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3644659) has the molecular formula C23H32FN3O3S and a molecular weight of 449.59 g/mol. Its IUPAC name is 2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID3644659
Molecular FormulaC23H32FN3O3S
Molecular Weight449.59 g/mol
Exact Mass449.21
IUPAC Name2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCCCNC(=O)N(CCOC)CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C
InChIInChI=1S/C23H32FN3O3S/c1-4-5-11-25-23(29)26(12-13-30-3)17-22(28)27(16-21-18(2)10-14-31-21)15-19-6-8-20(24)9-7-19/h6-10,14H,4-5,11-13,15-17H2,1-3H3,(H,25,29)
InChIKeyFHYGKXWSMBNCQT-UHFFFAOYSA-N
XLogP4.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 54.18
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-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4687290
4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 5077236
2-[benzylcarbamoyl(propyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3644457
4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 3649572
N-[(4-fluorophenyl)methyl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3563835
2-[butylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4138678
2-[(3-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5092514
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide
CID 3586121
N-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4662279
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3494368
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide
CID 4098607
N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)carbamoyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4599559

Frequently Asked Questions

What is the IUPAC name of 2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3644659) is 2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCCCNC(=O)N(CCOC)CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C.
What is the InChIKey of 2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is FHYGKXWSMBNCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O3S/c1-4-5-11-25-23(29)26(12-13-30-3)17-22(28)27(16-21-18(2)10-14-31-21)15-19-6-8-20(24)9-7-19/h6-10,14H,4-5,11-13,15-17H2,1-3H3,(H,25,29).
What are the key properties of 2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 449.59 g/mol, XLogP of 4.18, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3644659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).