3-amino-2-ethoxy-N-pent-4-yn-2-ylbenzamide

C14H18N2O2 — CID 113476869

IUPAC3-amino-2-ethoxy-N-pent-4-yn-2-ylbenzamide
SMILESC#CCC(C)NC(=O)c1cccc(N)c1OCC
InChIInChI=1S/C14H18N2O2/c1-4-7-10(3)16-14(17)11-8-6-9-12(15)13(11)18-5-2/h1,6,8-10H,5,7,15H2,2-3H3,(H,16,17)
InChIKeyBADPIJDTRGWHHF-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.81
Rot. Bonds5

About 3-amino-2-ethoxy-N-pent-4-yn-2-ylbenzamide

3-amino-2-ethoxy-N-pent-4-yn-2-ylbenzamide (PubChem CID 113476869) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-amino-2-ethoxy-N-pent-4-yn-2-ylbenzamide.

Molecular Properties

Compound Name3-amino-2-ethoxy-N-pent-4-yn-2-ylbenzamide
PubChem CID113476869
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-amino-2-ethoxy-N-pent-4-yn-2-ylbenzamide
SMILESC#CCC(C)NC(=O)c1cccc(N)c1OCC
InChIInChI=1S/C14H18N2O2/c1-4-7-10(3)16-14(17)11-8-6-9-12(15)13(11)18-5-2/h1,6,8-10H,5,7,15H2,2-3H3,(H,16,17)
InChIKeyBADPIJDTRGWHHF-UHFFFAOYSA-N
XLogP1.81
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-ethoxy-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 113472635
3-amino-2-ethoxy-N-methylbenzamide
CID 112693169
2-amino-3-methoxy-N-pent-4-yn-2-ylbenzamide
CID 113476878
3-amino-2-ethoxy-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 106347855
3-amino-2-ethoxy-N-(2-hydroxypropyl)benzamide
CID 113386382
3-amino-2-ethoxy-N-(4-hydroxy-1-methoxybutan-2-yl)benzamide
CID 106151929
3-amino-N-(2,2-dimethylbutyl)-2-ethoxybenzamide
CID 103459929
3-amino-2-methoxy-N-pent-1-yn-3-ylbenzamide
CID 106223392
2-amino-N-hex-5-yn-3-ylbenzamide
CID 115976433
(1-amino-1-oxopropan-2-yl) 3-amino-2-ethoxybenzoate
CID 113386665
3-amino-2-ethoxy-N-(5-hydroxypentyl)benzamide
CID 107316231
N-pent-4-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 113477489

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-ethoxy-N-pent-4-yn-2-ylbenzamide?
The IUPAC name of 3-amino-2-ethoxy-N-pent-4-yn-2-ylbenzamide (CID 113476869) is 3-amino-2-ethoxy-N-pent-4-yn-2-ylbenzamide.
What is the SMILES notation for 3-amino-2-ethoxy-N-pent-4-yn-2-ylbenzamide?
The canonical SMILES for 3-amino-2-ethoxy-N-pent-4-yn-2-ylbenzamide is C#CCC(C)NC(=O)c1cccc(N)c1OCC.
What is the InChIKey of 3-amino-2-ethoxy-N-pent-4-yn-2-ylbenzamide?
The InChIKey is BADPIJDTRGWHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-7-10(3)16-14(17)11-8-6-9-12(15)13(11)18-5-2/h1,6,8-10H,5,7,15H2,2-3H3,(H,16,17).
What are the key properties of 3-amino-2-ethoxy-N-pent-4-yn-2-ylbenzamide?
3-amino-2-ethoxy-N-pent-4-yn-2-ylbenzamide has a molecular weight of 246.31 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-ethoxy-N-pent-4-yn-2-ylbenzamide is sourced from PubChem (CID 113476869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).