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

C16H21N3O2 — CID 106346976

IUPACN-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(3-aminoprop-1-ynyl)-2-methylbenzamide
SMILESCc1c(C#CCN)cccc1C(=O)NC(C(N)=O)C(C)C
InChIInChI=1S/C16H21N3O2/c1-10(2)14(15(18)20)19-16(21)13-8-4-6-12(11(13)3)7-5-9-17/h4,6,8,10,14H,9,17H2,1-3H3,(H2,18,20)(H,19,21)
InChIKeyCWSHMXLOSSMCJB-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.54
Rot. Bonds4

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

N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(3-aminoprop-1-ynyl)-2-methylbenzamide (PubChem CID 106346976) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(3-aminoprop-1-ynyl)-2-methylbenzamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(3-aminoprop-1-ynyl)-2-methylbenzamide
PubChem CID106346976
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(3-aminoprop-1-ynyl)-2-methylbenzamide
SMILESCc1c(C#CCN)cccc1C(=O)NC(C(N)=O)C(C)C
InChIInChI=1S/C16H21N3O2/c1-10(2)14(15(18)20)19-16(21)13-8-4-6-12(11(13)3)7-5-9-17/h4,6,8,10,14H,9,17H2,1-3H3,(H2,18,20)(H,19,21)
InChIKeyCWSHMXLOSSMCJB-UHFFFAOYSA-N
XLogP0.54
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.54
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-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(3-aminoprop-1-ynyl)pyridine-4-carboxamide
CID 106346966
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CID 54922361
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2,3-dihydroxybenzamide
CID 103187229
3-(3-aminoprop-1-ynyl)-2-methyl-N-(4-methylpiperazin-1-yl)benzamide
CID 83016925
N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106346971
3-(3-aminoprop-1-ynyl)-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432496
3-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzamide
CID 103064460
N-(2-amino-2-oxoethyl)-3-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzamide
CID 103103874
2-(3-aminoprop-1-ynyl)-N-(1-cyclopropylpropan-2-yl)benzamide
CID 63996577
2-(3-aminoprop-1-ynyl)-N-methylbenzamide
CID 60820705
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-hydroxy-5-methylbenzamide
CID 113233078
2-(3-aminoprop-1-ynyl)-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]benzamide
CID 103113288

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(3-aminoprop-1-ynyl)-2-methylbenzamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(3-aminoprop-1-ynyl)-2-methylbenzamide (CID 106346976) is N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(3-aminoprop-1-ynyl)-2-methylbenzamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(3-aminoprop-1-ynyl)-2-methylbenzamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(3-aminoprop-1-ynyl)-2-methylbenzamide is Cc1c(C#CCN)cccc1C(=O)NC(C(N)=O)C(C)C.
What is the InChIKey of N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(3-aminoprop-1-ynyl)-2-methylbenzamide?
The InChIKey is CWSHMXLOSSMCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10(2)14(15(18)20)19-16(21)13-8-4-6-12(11(13)3)7-5-9-17/h4,6,8,10,14H,9,17H2,1-3H3,(H2,18,20)(H,19,21).
What are the key properties of N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(3-aminoprop-1-ynyl)-2-methylbenzamide?
N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(3-aminoprop-1-ynyl)-2-methylbenzamide has a molecular weight of 287.36 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(3-aminoprop-1-ynyl)-2-methylbenzamide is sourced from PubChem (CID 106346976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).