3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-prop-2-ynoxyethylamino)butan-2-yl]benzamide

C19H26N2O5 — CID 86788405

IUPAC3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-prop-2-ynoxyethylamino)butan-2-yl]benzamide
SMILESC#CCOCCNC(=O)C(NC(=O)c1cc(OC)cc(OC)c1)C(C)C
InChIInChI=1S/C19H26N2O5/c1-6-8-26-9-7-20-19(23)17(13(2)3)21-18(22)14-10-15(24-4)12-16(11-14)25-5/h1,10-13,17H,7-9H2,2-5H3,(H,20,23)(H,21,22)
InChIKeyRTQIDAKBFKQFTB-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.22
Rot. Bonds10

About 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-prop-2-ynoxyethylamino)butan-2-yl]benzamide

3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-prop-2-ynoxyethylamino)butan-2-yl]benzamide (PubChem CID 86788405) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-prop-2-ynoxyethylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-prop-2-ynoxyethylamino)butan-2-yl]benzamide
PubChem CID86788405
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-prop-2-ynoxyethylamino)butan-2-yl]benzamide
SMILESC#CCOCCNC(=O)C(NC(=O)c1cc(OC)cc(OC)c1)C(C)C
InChIInChI=1S/C19H26N2O5/c1-6-8-26-9-7-20-19(23)17(13(2)3)21-18(22)14-10-15(24-4)12-16(11-14)25-5/h1,10-13,17H,7-9H2,2-5H3,(H,20,23)(H,21,22)
InChIKeyRTQIDAKBFKQFTB-UHFFFAOYSA-N
XLogP1.22
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3,5-dimethoxy-N-[(2R)-1-[2-[(4-methoxyphenyl)methoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 97256102
N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 75440136
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 42704068
N-[1-[3-(4-chlorophenyl)propylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 60612832
N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 34169078
dimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate
CID 55930261
3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]benzamide
CID 40648709
3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide
CID 119558164
2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 42161531
3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide
CID 55980810
3,5-dimethoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride
CID 119513287
methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoate
CID 85159268

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-prop-2-ynoxyethylamino)butan-2-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-prop-2-ynoxyethylamino)butan-2-yl]benzamide (CID 86788405) is 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-prop-2-ynoxyethylamino)butan-2-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-prop-2-ynoxyethylamino)butan-2-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-prop-2-ynoxyethylamino)butan-2-yl]benzamide is C#CCOCCNC(=O)C(NC(=O)c1cc(OC)cc(OC)c1)C(C)C.
What is the InChIKey of 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-prop-2-ynoxyethylamino)butan-2-yl]benzamide?
The InChIKey is RTQIDAKBFKQFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-6-8-26-9-7-20-19(23)17(13(2)3)21-18(22)14-10-15(24-4)12-16(11-14)25-5/h1,10-13,17H,7-9H2,2-5H3,(H,20,23)(H,21,22).
What are the key properties of 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-prop-2-ynoxyethylamino)butan-2-yl]benzamide?
3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-prop-2-ynoxyethylamino)butan-2-yl]benzamide has a molecular weight of 362.43 g/mol, XLogP of 1.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-prop-2-ynoxyethylamino)butan-2-yl]benzamide is sourced from PubChem (CID 86788405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).