N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]oxane-3-carboxamide

C16H20N2O2 — CID 62760338

IUPACN-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]oxane-3-carboxamide
SMILESCc1ccc(C#CCN)cc1NC(=O)C1CCCOC1
InChIInChI=1S/C16H20N2O2/c1-12-6-7-13(4-2-8-17)10-15(12)18-16(19)14-5-3-9-20-11-14/h6-7,10,14H,3,5,8-9,11,17H2,1H3,(H,18,19)
InChIKeyVOANWRCOXPULBJ-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.67
Rot. Bonds2

About N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]oxane-3-carboxamide

N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]oxane-3-carboxamide (PubChem CID 62760338) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]oxane-3-carboxamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]oxane-3-carboxamide
PubChem CID62760338
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]oxane-3-carboxamide
SMILESCc1ccc(C#CCN)cc1NC(=O)C1CCCOC1
InChIInChI=1S/C16H20N2O2/c1-12-6-7-13(4-2-8-17)10-15(12)18-16(19)14-5-3-9-20-11-14/h6-7,10,14H,3,5,8-9,11,17H2,1H3,(H,18,19)
InChIKeyVOANWRCOXPULBJ-UHFFFAOYSA-N
XLogP1.67
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.67
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-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide
CID 79161151
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]morpholine-4-carboxamide
CID 79151985
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002397
N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]oxolane-2-carboxamide
CID 60802805
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]cyclopentanecarboxamide
CID 62910082
N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]oxolane-3-carboxamide
CID 81293122
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide
CID 104780879
N-(4-hydroxy-2,5-dimethylphenyl)oxane-3-carboxamide
CID 106834575
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxane-3-carboxamide
CID 82766265
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide
CID 65160457
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide
CID 81288528
3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea
CID 79161390

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]oxane-3-carboxamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]oxane-3-carboxamide (CID 62760338) is N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]oxane-3-carboxamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]oxane-3-carboxamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]oxane-3-carboxamide is Cc1ccc(C#CCN)cc1NC(=O)C1CCCOC1.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]oxane-3-carboxamide?
The InChIKey is VOANWRCOXPULBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12-6-7-13(4-2-8-17)10-15(12)18-16(19)14-5-3-9-20-11-14/h6-7,10,14H,3,5,8-9,11,17H2,1H3,(H,18,19).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]oxane-3-carboxamide?
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]oxane-3-carboxamide has a molecular weight of 272.35 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]oxane-3-carboxamide is sourced from PubChem (CID 62760338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).