3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide

C17H22ClNO2 — CID 115326942

IUPAC3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide
SMILESCC(C)CCCCNC(=O)c1ccc(C#CCO)c(Cl)c1
InChIInChI=1S/C17H22ClNO2/c1-13(2)6-3-4-10-19-17(21)15-9-8-14(7-5-11-20)16(18)12-15/h8-9,12-13,20H,3-4,6,10-11H2,1-2H3,(H,19,21)
InChIKeyNKFBHWINQFLOBL-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.24
Rot. Bonds6

About 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide

3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide (PubChem CID 115326942) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide.

Molecular Properties

Compound Name3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide
PubChem CID115326942
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide
SMILESCC(C)CCCCNC(=O)c1ccc(C#CCO)c(Cl)c1
InChIInChI=1S/C17H22ClNO2/c1-13(2)6-3-4-10-19-17(21)15-9-8-14(7-5-11-20)16(18)12-15/h8-9,12-13,20H,3-4,6,10-11H2,1-2H3,(H,19,21)
InChIKeyNKFBHWINQFLOBL-UHFFFAOYSA-N
XLogP3.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-amino-3-chloro-N-(5-methylhexyl)benzamide
CID 115325439
3-chloro-N-(5-methylhexyl)-4-nitrobenzamide
CID 82781662
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide
CID 81291077
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide
CID 104764860
N-(4-amino-4-oxobutyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
CID 81290384
N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
CID 81291003
4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide
CID 81294052
3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide
CID 115325232
3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)benzamide
CID 81290449
3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-4-(3-hydroxyprop-1-ynyl)benzamide
CID 81292831
3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide
CID 81295387
4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide
CID 115521801

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide?
The IUPAC name of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide (CID 115326942) is 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide.
What is the SMILES notation for 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide?
The canonical SMILES for 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide is CC(C)CCCCNC(=O)c1ccc(C#CCO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide?
The InChIKey is NKFBHWINQFLOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-13(2)6-3-4-10-19-17(21)15-9-8-14(7-5-11-20)16(18)12-15/h8-9,12-13,20H,3-4,6,10-11H2,1-2H3,(H,19,21).
What are the key properties of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide?
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide has a molecular weight of 307.82 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide is sourced from PubChem (CID 115326942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).