3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide

C15H18ClNO3 — CID 104764860

IUPAC3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide
SMILESCOC(C)(C)CNC(=O)c1ccc(C#CCO)c(Cl)c1
InChIInChI=1S/C15H18ClNO3/c1-15(2,20-3)10-17-14(19)12-7-6-11(5-4-8-18)13(16)9-12/h6-7,9,18H,8,10H2,1-3H3,(H,17,19)
InChIKeyHXELDQAQBFRMRJ-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.84
Rot. Bonds4

About 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide

3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide (PubChem CID 104764860) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide
PubChem CID104764860
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide
SMILESCOC(C)(C)CNC(=O)c1ccc(C#CCO)c(Cl)c1
InChIInChI=1S/C15H18ClNO3/c1-15(2,20-3)10-17-14(19)12-7-6-11(5-4-8-18)13(16)9-12/h6-7,9,18H,8,10H2,1-3H3,(H,17,19)
InChIKeyHXELDQAQBFRMRJ-UHFFFAOYSA-N
XLogP1.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.84
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-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
CID 104764865
2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
CID 104764878
3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)benzamide
CID 81290449
3-amino-4-chloro-N-(2-methoxy-2-methylpropyl)benzamide
CID 104758273
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide
CID 115326942
3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-4-(3-hydroxyprop-1-ynyl)benzamide
CID 81292831
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-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 82872719
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide
CID 81291243
3-chloro-N-(2,2-dimethylcyclopropyl)-4-(3-hydroxyprop-1-ynyl)benzamide
CID 81295895
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 82938027

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide?
The IUPAC name of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide (CID 104764860) is 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide.
What is the SMILES notation for 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide?
The canonical SMILES for 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide is COC(C)(C)CNC(=O)c1ccc(C#CCO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide?
The InChIKey is HXELDQAQBFRMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-15(2,20-3)10-17-14(19)12-7-6-11(5-4-8-18)13(16)9-12/h6-7,9,18H,8,10H2,1-3H3,(H,17,19).
What are the key properties of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide?
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide has a molecular weight of 295.77 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 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-methoxy-2-methylpropyl)benzamide is sourced from PubChem (CID 104764860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).