3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide

C16H20ClNO3 — CID 81290098

IUPAC3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide
SMILESCCCN(CCO)C(=O)c1ccc(C#CCCO)c(Cl)c1
InChIInChI=1S/C16H20ClNO3/c1-2-8-18(9-11-20)16(21)14-7-6-13(15(17)12-14)5-3-4-10-19/h6-7,12,19-20H,2,4,8-11H2,1H3
InChIKeyWMVQOQXQIUQVDE-UHFFFAOYSA-N
MW309.79 g/mol
LogP1.92
Rot. Bonds6

About 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide

3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide (PubChem CID 81290098) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide.

Molecular Properties

Compound Name3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide
PubChem CID81290098
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide
SMILESCCCN(CCO)C(=O)c1ccc(C#CCCO)c(Cl)c1
InChIInChI=1S/C16H20ClNO3/c1-2-8-18(9-11-20)16(21)14-7-6-13(15(17)12-14)5-3-4-10-19/h6-7,12,19-20H,2,4,8-11H2,1H3
InChIKeyWMVQOQXQIUQVDE-UHFFFAOYSA-N
XLogP1.92
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 51.92
H-Bond Donors ≤ 52
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-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide
CID 81290567
4-(3-aminoprop-1-ynyl)-3-chloro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 81294905
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzamide
CID 81293128
3-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 81290465
4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide
CID 81294754
2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide
CID 81111205
3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide
CID 81295387
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide
CID 81291077
N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
CID 81291003
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide
CID 81291243
3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82729494
4-bromo-N-butyl-3-chloro-N-(2-hydroxyethyl)benzamide
CID 81295569

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide?
The IUPAC name of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide (CID 81290098) is 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide.
What is the SMILES notation for 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide?
The canonical SMILES for 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide is CCCN(CCO)C(=O)c1ccc(C#CCCO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide?
The InChIKey is WMVQOQXQIUQVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-2-8-18(9-11-20)16(21)14-7-6-13(15(17)12-14)5-3-4-10-19/h6-7,12,19-20H,2,4,8-11H2,1H3.
What are the key properties of 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide?
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide has a molecular weight of 309.79 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide is sourced from PubChem (CID 81290098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).