2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide

C16H22N2O2 — CID 81112112

IUPAC2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide
SMILESCOCC(C)CNC(=O)c1cc(C)ccc1C#CCN
InChIInChI=1S/C16H22N2O2/c1-12-6-7-14(5-4-8-17)15(9-12)16(19)18-10-13(2)11-20-3/h6-7,9,13H,8,10-11,17H2,1-3H3,(H,18,19)
InChIKeyYPNKZDNJXNAGQO-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.32
Rot. Bonds5

About 2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide

2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide (PubChem CID 81112112) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide
PubChem CID81112112
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide
SMILESCOCC(C)CNC(=O)c1cc(C)ccc1C#CCN
InChIInChI=1S/C16H22N2O2/c1-12-6-7-14(5-4-8-17)15(9-12)16(19)18-10-13(2)11-20-3/h6-7,9,13H,8,10-11,17H2,1-3H3,(H,18,19)
InChIKeyYPNKZDNJXNAGQO-UHFFFAOYSA-N
XLogP1.32
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.32
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

2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide
CID 83114640
2-(3-aminoprop-1-ynyl)-N-(2-butoxyethyl)-5-methylbenzamide
CID 81111595
2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide
CID 81111585
N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide
CID 81112724
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(1-methoxypropan-2-yl)benzamide
CID 54922265
2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide
CID 81111473
2-(3-aminoprop-1-ynyl)-5-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 81111983
2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 81112516
2-(3-aminoprop-1-ynyl)-5-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106217837
2-(3-aminoprop-1-ynyl)-5-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide
CID 81112737
2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide
CID 81111991
2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide
CID 81112100

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide (CID 81112112) is 2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide is COCC(C)CNC(=O)c1cc(C)ccc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide?
The InChIKey is YPNKZDNJXNAGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-6-7-14(5-4-8-17)15(9-12)16(19)18-10-13(2)11-20-3/h6-7,9,13H,8,10-11,17H2,1-3H3,(H,18,19).
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide?
2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide has a molecular weight of 274.36 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide is sourced from PubChem (CID 81112112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).