3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide

C16H20ClNO2 — CID 81290567

IUPAC3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide
SMILESCCCN(CC)C(=O)c1ccc(C#CCCO)c(Cl)c1
InChIInChI=1S/C16H20ClNO2/c1-3-10-18(4-2)16(20)14-9-8-13(15(17)12-14)7-5-6-11-19/h8-9,12,19H,3-4,6,10-11H2,1-2H3
InChIKeyPRSUTHUOIVQMLA-UHFFFAOYSA-N
MW293.79 g/mol
LogP2.95
Rot. Bonds5

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

3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide (PubChem CID 81290567) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide.

Molecular Properties

Compound Name3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide
PubChem CID81290567
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide
SMILESCCCN(CC)C(=O)c1ccc(C#CCCO)c(Cl)c1
InChIInChI=1S/C16H20ClNO2/c1-3-10-18(4-2)16(20)14-9-8-13(15(17)12-14)7-5-6-11-19/h8-9,12,19H,3-4,6,10-11H2,1-2H3
InChIKeyPRSUTHUOIVQMLA-UHFFFAOYSA-N
XLogP2.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide
CID 81290098
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
4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide
CID 81293842
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
4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 81294763
2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide
CID 81111205
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide
CID 81291243
N-ethyl-3-(4-hydroxybut-1-ynyl)-4-methyl-N-(2-methylpropyl)benzamide
CID 81460684

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide?
The IUPAC name of 3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide (CID 81290567) is 3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide.
What is the SMILES notation for 3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide?
The canonical SMILES for 3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide is CCCN(CC)C(=O)c1ccc(C#CCCO)c(Cl)c1.
What is the InChIKey of 3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide?
The InChIKey is PRSUTHUOIVQMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-3-10-18(4-2)16(20)14-9-8-13(15(17)12-14)7-5-6-11-19/h8-9,12,19H,3-4,6,10-11H2,1-2H3.
What are the key properties of 3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide?
3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide has a molecular weight of 293.79 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide is sourced from PubChem (CID 81290567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).