4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide

C12H18ClNOS — CID 63308182

IUPAC4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide
SMILESCC(C)N(Cc1cccs1)C(=O)CCCCl
InChIInChI=1S/C12H18ClNOS/c1-10(2)14(12(15)6-3-7-13)9-11-5-4-8-16-11/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyCGRKELJJRIXNNN-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.50
Rot. Bonds6

About 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide

4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide (PubChem CID 63308182) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide
PubChem CID63308182
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide
SMILESCC(C)N(Cc1cccs1)C(=O)CCCCl
InChIInChI=1S/C12H18ClNOS/c1-10(2)14(12(15)6-3-7-13)9-11-5-4-8-16-11/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyCGRKELJJRIXNNN-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39248066
3-amino-N-propan-2-yl-N-(thiophen-2-ylmethyl)propanamide;hydrochloride
CID 119289693
3-(tert-butylamino)-N-propan-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 61452589
3-[propan-2-yl(4-thiophen-2-ylbutanoyl)amino]propanoic acid
CID 60831568
N-(2-chloroethyl)-N-pentan-3-yl-4-thiophen-2-ylbutanamide
CID 55186305
3-methyl-5-oxo-5-[propan-2-yl(thiophen-2-ylmethyl)amino]pentanoic acid
CID 62965787
1,1-dimethyl-3-propan-2-yl-3-(thiophen-2-ylmethyl)urea
CID 115591362
4-chloro-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)butanamide
CID 55204256
N-(2-hydroxyethyl)-N-propan-2-yl-3-thiophen-2-ylpropanamide
CID 43573458
2-amino-N-propan-2-yl-N-(thiophen-2-ylmethyl)propanamide;hydrochloride
CID 119289696
2-(cyclopropylamino)-N-propan-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 54946285
2-anilino-N-propan-2-yl-N-(thiophen-2-ylmethyl)acetamide;hydrochloride
CID 119723936

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide?
The IUPAC name of 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide (CID 63308182) is 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide.
What is the SMILES notation for 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide?
The canonical SMILES for 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide is CC(C)N(Cc1cccs1)C(=O)CCCCl.
What is the InChIKey of 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide?
The InChIKey is CGRKELJJRIXNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-10(2)14(12(15)6-3-7-13)9-11-5-4-8-16-11/h4-5,8,10H,3,6-7,9H2,1-2H3.
What are the key properties of 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide?
4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide has a molecular weight of 259.80 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide is sourced from PubChem (CID 63308182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).