N-[(3-butoxyphenyl)methyl]-3-ethylthiophene-2-carboxamide

C18H23NO2S — CID 60566887

IUPACN-[(3-butoxyphenyl)methyl]-3-ethylthiophene-2-carboxamide
SMILESCCCCOc1cccc(CNC(=O)c2sccc2CC)c1
InChIInChI=1S/C18H23NO2S/c1-3-5-10-21-16-8-6-7-14(12-16)13-19-18(20)17-15(4-2)9-11-22-17/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,19,20)
InChIKeyDHBFQCXEPKDEAF-UHFFFAOYSA-N
MW317.45 g/mol
LogP4.42
Rot. Bonds8

About N-[(3-butoxyphenyl)methyl]-3-ethylthiophene-2-carboxamide

N-[(3-butoxyphenyl)methyl]-3-ethylthiophene-2-carboxamide (PubChem CID 60566887) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is N-[(3-butoxyphenyl)methyl]-3-ethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-butoxyphenyl)methyl]-3-ethylthiophene-2-carboxamide
PubChem CID60566887
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC NameN-[(3-butoxyphenyl)methyl]-3-ethylthiophene-2-carboxamide
SMILESCCCCOc1cccc(CNC(=O)c2sccc2CC)c1
InChIInChI=1S/C18H23NO2S/c1-3-5-10-21-16-8-6-7-14(12-16)13-19-18(20)17-15(4-2)9-11-22-17/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,19,20)
InChIKeyDHBFQCXEPKDEAF-UHFFFAOYSA-N
XLogP4.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(3-butoxyphenyl)methylcarbamoyl]phenoxy]benzamide
CID 56548843
1-amino-N-[(3-butoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 83326258
N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 86996111
N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide
CID 55749632
N-[(3-butoxyphenyl)methyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 55787475
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
N-[(3-butoxyphenyl)methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
CID 60517443
1-(3-butoxyphenyl)butan-2-one
CID 82161239
N-[(3-butoxyphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119284523
N-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 60517201
(2S)-2-amino-N-[(3-butoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 119714525
3-[[(4-butoxybenzoyl)amino]methyl]-N,N-dimethylbenzamide
CID 46415615

Frequently Asked Questions

What is the IUPAC name of N-[(3-butoxyphenyl)methyl]-3-ethylthiophene-2-carboxamide?
The IUPAC name of N-[(3-butoxyphenyl)methyl]-3-ethylthiophene-2-carboxamide (CID 60566887) is N-[(3-butoxyphenyl)methyl]-3-ethylthiophene-2-carboxamide.
What is the SMILES notation for N-[(3-butoxyphenyl)methyl]-3-ethylthiophene-2-carboxamide?
The canonical SMILES for N-[(3-butoxyphenyl)methyl]-3-ethylthiophene-2-carboxamide is CCCCOc1cccc(CNC(=O)c2sccc2CC)c1.
What is the InChIKey of N-[(3-butoxyphenyl)methyl]-3-ethylthiophene-2-carboxamide?
The InChIKey is DHBFQCXEPKDEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-3-5-10-21-16-8-6-7-14(12-16)13-19-18(20)17-15(4-2)9-11-22-17/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,19,20).
What are the key properties of N-[(3-butoxyphenyl)methyl]-3-ethylthiophene-2-carboxamide?
N-[(3-butoxyphenyl)methyl]-3-ethylthiophene-2-carboxamide has a molecular weight of 317.45 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butoxyphenyl)methyl]-3-ethylthiophene-2-carboxamide is sourced from PubChem (CID 60566887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).