3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide

C16H21NO3S — CID 63960550

IUPAC3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide
SMILESCOc1ccc(C(=O)NCC(C)CSC)cc1C#CCO
InChIInChI=1S/C16H21NO3S/c1-12(11-21-3)10-17-16(19)14-6-7-15(20-2)13(9-14)5-4-8-18/h6-7,9,12,18H,8,10-11H2,1-3H3,(H,17,19)
InChIKeyZXGGRTXVNJVJMN-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.77
Rot. Bonds6

About 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide

3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide (PubChem CID 63960550) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide
PubChem CID63960550
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide
SMILESCOc1ccc(C(=O)NCC(C)CSC)cc1C#CCO
InChIInChI=1S/C16H21NO3S/c1-12(11-21-3)10-17-16(19)14-6-7-15(20-2)13(9-14)5-4-8-18/h6-7,9,12,18H,8,10-11H2,1-3H3,(H,17,19)
InChIKeyZXGGRTXVNJVJMN-UHFFFAOYSA-N
XLogP1.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 64598050
3-amino-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63982400
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 61034206
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034091
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiophen-3-ylmethyl)benzamide
CID 63244733
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide
CID 61034335
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiadiazol-5-yl)benzamide
CID 114913750
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406620
3-(4-hydroxybut-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63958188
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide
CID 80584078
N,N-bis(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61233776
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxypropyl)benzamide
CID 102700170

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide (CID 63960550) is 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide is COc1ccc(C(=O)NCC(C)CSC)cc1C#CCO.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide?
The InChIKey is ZXGGRTXVNJVJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12(11-21-3)10-17-16(19)14-6-7-15(20-2)13(9-14)5-4-8-18/h6-7,9,12,18H,8,10-11H2,1-3H3,(H,17,19).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide?
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide has a molecular weight of 307.42 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide is sourced from PubChem (CID 63960550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).