N-(3,3-dimethylbutan-2-yl)-3-methoxy-4-prop-2-ynoxybenzamide

C17H23NO3 — CID 59301808

IUPACN-(3,3-dimethylbutan-2-yl)-3-methoxy-4-prop-2-ynoxybenzamide
SMILESC#CCOc1ccc(C(=O)NC(C)C(C)(C)C)cc1OC
InChIInChI=1S/C17H23NO3/c1-7-10-21-14-9-8-13(11-15(14)20-6)16(19)18-12(2)17(3,4)5/h1,8-9,11-12H,10H2,2-6H3,(H,18,19)
InChIKeyDJQXNGAQMBPVFW-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.87
Rot. Bonds5

About N-(3,3-dimethylbutan-2-yl)-3-methoxy-4-prop-2-ynoxybenzamide

N-(3,3-dimethylbutan-2-yl)-3-methoxy-4-prop-2-ynoxybenzamide (PubChem CID 59301808) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-3-methoxy-4-prop-2-ynoxybenzamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-3-methoxy-4-prop-2-ynoxybenzamide
PubChem CID59301808
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC NameN-(3,3-dimethylbutan-2-yl)-3-methoxy-4-prop-2-ynoxybenzamide
SMILESC#CCOc1ccc(C(=O)NC(C)C(C)(C)C)cc1OC
InChIInChI=1S/C17H23NO3/c1-7-10-21-14-9-8-13(11-15(14)20-6)16(19)18-12(2)17(3,4)5/h1,8-9,11-12H,10H2,2-6H3,(H,18,19)
InChIKeyDJQXNGAQMBPVFW-UHFFFAOYSA-N
XLogP2.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
N-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-methoxy-4-prop-2-ynoxybenzamide
CID 59290535
N-(3-cyclohexylpropyl)-3-methoxy-4-prop-2-ynoxybenzamide
CID 57445676
(2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926824
N-(2-hydroxyiminocyclohexyl)-3-methoxy-4-prop-2-ynoxybenzamide
CID 59290503
N-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide
CID 113275998
N-(4-amino-4-sulfanylidenebutan-2-yl)-3,4-dimethoxybenzamide
CID 62093873
2-[(4-ethoxy-3-methoxybenzoyl)amino]propanoic acid
CID 43092046
4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 79726276
N-[1-(3-methoxy-4-prop-2-ynoxyphenyl)propan-2-yl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide
CID 21336988
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507
(2R)-2-[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]propanoic acid
CID 119369773

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-3-methoxy-4-prop-2-ynoxybenzamide?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-3-methoxy-4-prop-2-ynoxybenzamide (CID 59301808) is N-(3,3-dimethylbutan-2-yl)-3-methoxy-4-prop-2-ynoxybenzamide.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-3-methoxy-4-prop-2-ynoxybenzamide?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-3-methoxy-4-prop-2-ynoxybenzamide is C#CCOc1ccc(C(=O)NC(C)C(C)(C)C)cc1OC.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-3-methoxy-4-prop-2-ynoxybenzamide?
The InChIKey is DJQXNGAQMBPVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-7-10-21-14-9-8-13(11-15(14)20-6)16(19)18-12(2)17(3,4)5/h1,8-9,11-12H,10H2,2-6H3,(H,18,19).
What are the key properties of N-(3,3-dimethylbutan-2-yl)-3-methoxy-4-prop-2-ynoxybenzamide?
N-(3,3-dimethylbutan-2-yl)-3-methoxy-4-prop-2-ynoxybenzamide has a molecular weight of 289.38 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-3-methoxy-4-prop-2-ynoxybenzamide is sourced from PubChem (CID 59301808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).