N-butan-2-yl-4-(hydroxymethyl)-N-(thiophen-3-ylmethyl)benzamide

C17H21NO2S — CID 46992120

IUPACN-butan-2-yl-4-(hydroxymethyl)-N-(thiophen-3-ylmethyl)benzamide
SMILESCCC(C)N(Cc1ccsc1)C(=O)c1ccc(CO)cc1
InChIInChI=1S/C17H21NO2S/c1-3-13(2)18(10-15-8-9-21-12-15)17(20)16-6-4-14(11-19)5-7-16/h4-9,12-13,19H,3,10-11H2,1-2H3
InChIKeyPLJCUFMTYBVOAZ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.68
Rot. Bonds6

About N-butan-2-yl-4-(hydroxymethyl)-N-(thiophen-3-ylmethyl)benzamide

N-butan-2-yl-4-(hydroxymethyl)-N-(thiophen-3-ylmethyl)benzamide (PubChem CID 46992120) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-butan-2-yl-4-(hydroxymethyl)-N-(thiophen-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-(hydroxymethyl)-N-(thiophen-3-ylmethyl)benzamide
PubChem CID46992120
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC NameN-butan-2-yl-4-(hydroxymethyl)-N-(thiophen-3-ylmethyl)benzamide
SMILESCCC(C)N(Cc1ccsc1)C(=O)c1ccc(CO)cc1
InChIInChI=1S/C17H21NO2S/c1-3-13(2)18(10-15-8-9-21-12-15)17(20)16-6-4-14(11-19)5-7-16/h4-9,12-13,19H,3,10-11H2,1-2H3
InChIKeyPLJCUFMTYBVOAZ-UHFFFAOYSA-N
XLogP3.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-(hydroxymethyl)-N-(thiophen-3-ylmethyl)benzamide?
The IUPAC name of N-butan-2-yl-4-(hydroxymethyl)-N-(thiophen-3-ylmethyl)benzamide (CID 46992120) is N-butan-2-yl-4-(hydroxymethyl)-N-(thiophen-3-ylmethyl)benzamide.
What is the SMILES notation for N-butan-2-yl-4-(hydroxymethyl)-N-(thiophen-3-ylmethyl)benzamide?
The canonical SMILES for N-butan-2-yl-4-(hydroxymethyl)-N-(thiophen-3-ylmethyl)benzamide is CCC(C)N(Cc1ccsc1)C(=O)c1ccc(CO)cc1.
What is the InChIKey of N-butan-2-yl-4-(hydroxymethyl)-N-(thiophen-3-ylmethyl)benzamide?
The InChIKey is PLJCUFMTYBVOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-3-13(2)18(10-15-8-9-21-12-15)17(20)16-6-4-14(11-19)5-7-16/h4-9,12-13,19H,3,10-11H2,1-2H3.
What are the key properties of N-butan-2-yl-4-(hydroxymethyl)-N-(thiophen-3-ylmethyl)benzamide?
N-butan-2-yl-4-(hydroxymethyl)-N-(thiophen-3-ylmethyl)benzamide has a molecular weight of 303.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-(hydroxymethyl)-N-(thiophen-3-ylmethyl)benzamide is sourced from PubChem (CID 46992120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).