2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide

C15H19N3O2 — CID 81111585

IUPAC2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide
SMILESCc1ccc(C#CCN)c(C(=O)NCC(=O)N(C)C)c1
InChIInChI=1S/C15H19N3O2/c1-11-6-7-12(5-4-8-16)13(9-11)15(20)17-10-14(19)18(2)3/h6-7,9H,8,10,16H2,1-3H3,(H,17,20)
InChIKeyREKURNTYTAVRCD-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.12
Rot. Bonds3

About 2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide

2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide (PubChem CID 81111585) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide
PubChem CID81111585
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide
SMILESCc1ccc(C#CCN)c(C(=O)NCC(=O)N(C)C)c1
InChIInChI=1S/C15H19N3O2/c1-11-6-7-12(5-4-8-16)13(9-11)15(20)17-10-14(19)18(2)3/h6-7,9H,8,10,16H2,1-3H3,(H,17,20)
InChIKeyREKURNTYTAVRCD-UHFFFAOYSA-N
XLogP0.12
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.12
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

N-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111802
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide
CID 83114640
N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide
CID 81112724
N-[2-(dimethylamino)-2-oxoethyl]-2,5-dimethylbenzamide
CID 9480533
2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide
CID 81112112
2-(3-aminoprop-1-ynyl)-5-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 81111983
2-(3-aminoprop-1-ynyl)-N-(2-butoxyethyl)-5-methylbenzamide
CID 81111595
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
2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide
CID 106897509
2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutyl)benzamide
CID 81112615
2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 81112516

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide (CID 81111585) is 2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide is Cc1ccc(C#CCN)c(C(=O)NCC(=O)N(C)C)c1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide?
The InChIKey is REKURNTYTAVRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11-6-7-12(5-4-8-16)13(9-11)15(20)17-10-14(19)18(2)3/h6-7,9H,8,10,16H2,1-3H3,(H,17,20).
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide?
2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide has a molecular weight of 273.34 g/mol, XLogP of 0.12, 3 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-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide is sourced from PubChem (CID 81111585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).