N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide

C16H20N2O3 — CID 81288528

IUPACN-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide
SMILESCCc1cc(C#CCN)ccc1NC(=O)C1COCCO1
InChIInChI=1S/C16H20N2O3/c1-2-13-10-12(4-3-7-17)5-6-14(13)18-16(19)15-11-20-8-9-21-15/h5-6,10,15H,2,7-9,11,17H2,1H3,(H,18,19)
InChIKeyKVHIIFFSQKHLJS-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.91
Rot. Bonds3

About N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide

N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide (PubChem CID 81288528) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide
PubChem CID81288528
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide
SMILESCCc1cc(C#CCN)ccc1NC(=O)C1COCCO1
InChIInChI=1S/C16H20N2O3/c1-2-13-10-12(4-3-7-17)5-6-14(13)18-16(19)15-11-20-8-9-21-15/h5-6,10,15H,2,7-9,11,17H2,1H3,(H,18,19)
InChIKeyKVHIIFFSQKHLJS-UHFFFAOYSA-N
XLogP0.91
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide
CID 62804364
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide
CID 81270841
N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]oxolane-3-carboxamide
CID 81293122
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-2-methylpropanamide
CID 81292122
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-2-methylbutanamide
CID 81292346
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]oxane-3-carboxamide
CID 62760338
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]pentanamide
CID 81292452
1-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-propylurea
CID 81287127
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]furan-3-carboxamide
CID 81292862
N-[4-(4-hydroxybut-1-ynyl)phenyl]-1,4-dioxane-2-carboxamide
CID 62805457
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-methoxypropanamide
CID 81292865
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-2-chlorofuran-3-carboxamide
CID 106688777

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide (CID 81288528) is N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide is CCc1cc(C#CCN)ccc1NC(=O)C1COCCO1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide?
The InChIKey is KVHIIFFSQKHLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-13-10-12(4-3-7-17)5-6-14(13)18-16(19)15-11-20-8-9-21-15/h5-6,10,15H,2,7-9,11,17H2,1H3,(H,18,19).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide?
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide has a molecular weight of 288.35 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 81288528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).