N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide

C15H17ClN2O3 — CID 81291003

IUPACN-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
SMILESCC(=O)NCCNC(=O)c1ccc(C#CCCO)c(Cl)c1
InChIInChI=1S/C15H17ClN2O3/c1-11(20)17-7-8-18-15(21)13-6-5-12(14(16)10-13)4-2-3-9-19/h5-6,10,19H,3,7-9H2,1H3,(H,17,20)(H,18,21)
InChIKeyUNGQCGIQDDBEIT-UHFFFAOYSA-N
MW308.77 g/mol
LogP0.94
Rot. Bonds5

About N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide

N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide (PubChem CID 81291003) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.77 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
PubChem CID81291003
Molecular FormulaC15H17ClN2O3
Molecular Weight308.77 g/mol
Exact Mass308.09
IUPAC NameN-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
SMILESCC(=O)NCCNC(=O)c1ccc(C#CCCO)c(Cl)c1
InChIInChI=1S/C15H17ClN2O3/c1-11(20)17-7-8-18-15(21)13-6-5-12(14(16)10-13)4-2-3-9-19/h5-6,10,19H,3,7-9H2,1H3,(H,17,20)(H,18,21)
InChIKeyUNGQCGIQDDBEIT-UHFFFAOYSA-N
XLogP0.94
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-4-oxobutyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
CID 81290384
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide
CID 81291077
3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 115408367
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide
CID 81291243
4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide
CID 83114954
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide
CID 81292108
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide
CID 115326942
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide
CID 81290098
3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide
CID 81290567
N-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide
CID 113396880
N-(4-acetamidobutyl)-3,4-dichlorobenzamide
CID 110358538

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide?
The IUPAC name of N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide (CID 81291003) is N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide.
What is the SMILES notation for N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide?
The canonical SMILES for N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide is CC(=O)NCCNC(=O)c1ccc(C#CCCO)c(Cl)c1.
What is the InChIKey of N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide?
The InChIKey is UNGQCGIQDDBEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-11(20)17-7-8-18-15(21)13-6-5-12(14(16)10-13)4-2-3-9-19/h5-6,10,19H,3,7-9H2,1H3,(H,17,20)(H,18,21).
What are the key properties of N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide?
N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide has a molecular weight of 308.77 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide is sourced from PubChem (CID 81291003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).