3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide

C16H20ClNO3 — CID 82938027

IUPAC3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
SMILESCOCCN(C(=O)c1ccc(C#CCO)c(Cl)c1)C(C)C
InChIInChI=1S/C16H20ClNO3/c1-12(2)18(8-10-21-3)16(20)14-7-6-13(5-4-9-19)15(17)11-14/h6-7,11-12,19H,8-10H2,1-3H3
InChIKeyCSMRCVNHWYVZOG-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.18
Rot. Bonds5

About 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide

3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide (PubChem CID 82938027) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
PubChem CID82938027
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
SMILESCOCCN(C(=O)c1ccc(C#CCO)c(Cl)c1)C(C)C
InChIInChI=1S/C16H20ClNO3/c1-12(2)18(8-10-21-3)16(20)14-7-6-13(5-4-9-19)15(17)11-14/h6-7,11-12,19H,8-10H2,1-3H3
InChIKeyCSMRCVNHWYVZOG-UHFFFAOYSA-N
XLogP2.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide
CID 81295387
3-chloro-N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide
CID 81290757
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzamide
CID 81293128
2-chloro-N-(2-methoxyethyl)-N-propan-2-ylpyridine-4-carboxamide
CID 82948759
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide
CID 104764860
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide
CID 115326942
N-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide
CID 82778505
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 82937414
3-bromo-4-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)benzamide
CID 103841754
3-[4-methoxy-2-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 82938802
N-benzyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzamide
CID 113396883
3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 81291757

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide?
The IUPAC name of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide (CID 82938027) is 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide is COCCN(C(=O)c1ccc(C#CCO)c(Cl)c1)C(C)C.
What is the InChIKey of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide?
The InChIKey is CSMRCVNHWYVZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-12(2)18(8-10-21-3)16(20)14-7-6-13(5-4-9-19)15(17)11-14/h6-7,11-12,19H,8-10H2,1-3H3.
What are the key properties of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide?
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide has a molecular weight of 309.79 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 82938027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).