N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-2-methylbenzamide

C16H20N2O3 — CID 106098195

IUPACN-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
SMILESCc1c(C#CCO)cccc1C(=O)NC(C)(C)CC(N)=O
InChIInChI=1S/C16H20N2O3/c1-11-12(7-5-9-19)6-4-8-13(11)15(21)18-16(2,3)10-14(17)20/h4,6,8,19H,9-10H2,1-3H3,(H2,17,20)(H,18,21)
InChIKeyYPNCDCACLYDCGC-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.72
Rot. Bonds4

About N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-2-methylbenzamide

N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-2-methylbenzamide (PubChem CID 106098195) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-2-methylbenzamide.

Molecular Properties

Compound NameN-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
PubChem CID106098195
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC NameN-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
SMILESCc1c(C#CCO)cccc1C(=O)NC(C)(C)CC(N)=O
InChIInChI=1S/C16H20N2O3/c1-11-12(7-5-9-19)6-4-8-13(11)15(21)18-16(2,3)10-14(17)20/h4,6,8,19H,9-10H2,1-3H3,(H2,17,20)(H,18,21)
InChIKeyYPNCDCACLYDCGC-UHFFFAOYSA-N
XLogP0.72
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
CID 106098173
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(3-aminoprop-1-ynyl)-4-methylbenzamide
CID 106098227
N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 106240647
N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106098187
3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide
CID 104764882
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(3-aminoprop-1-ynyl)-4-fluorobenzamide
CID 106098217
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-hydroxy-4-methylbenzamide
CID 104579469
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(ethylamino)benzamide
CID 106097445
N-(4-amino-2-methyl-4-oxobutan-2-yl)-4-(3-aminoprop-1-ynyl)-3-methylbenzamide
CID 106098220
2-(2-aminoethyl)-N-(4-amino-2-methyl-4-oxobutan-2-yl)benzamide
CID 106096520
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-hydrazinyl-2-nitrobenzamide
CID 106098487
3-(3-hydroxyprop-1-ynyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 106021732

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-2-methylbenzamide?
The IUPAC name of N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-2-methylbenzamide (CID 106098195) is N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-2-methylbenzamide.
What is the SMILES notation for N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-2-methylbenzamide?
The canonical SMILES for N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-2-methylbenzamide is Cc1c(C#CCO)cccc1C(=O)NC(C)(C)CC(N)=O.
What is the InChIKey of N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-2-methylbenzamide?
The InChIKey is YPNCDCACLYDCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11-12(7-5-9-19)6-4-8-13(11)15(21)18-16(2,3)10-14(17)20/h4,6,8,19H,9-10H2,1-3H3,(H2,17,20)(H,18,21).
What are the key properties of N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-2-methylbenzamide?
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-2-methylbenzamide has a molecular weight of 288.35 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-2-methylbenzamide is sourced from PubChem (CID 106098195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).