oxan-2-ylmethylcarbamoyl 4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidate

C20H24N2O3 — CID 164858502

IUPACoxan-2-ylmethylcarbamoyl 4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidate
SMILES[H]/N=C(\OC(=O)NCC1CCCCO1)c1ccc(C#CC2CC2)cc1C
InChIInChI=1S/C20H24N2O3/c1-14-12-16(8-7-15-5-6-15)9-10-18(14)19(21)25-20(23)22-13-17-4-2-3-11-24-17/h9-10,12,15,17,21H,2-6,11,13H2,1H3,(H,22,23)/b21-19-
InChIKeyOEIVEOJDTXSOLE-VZCXRCSSSA-N
MW340.42 g/mol
LogP3.38
Rot. Bonds3

About oxan-2-ylmethylcarbamoyl 4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidate

oxan-2-ylmethylcarbamoyl 4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidate (PubChem CID 164858502) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is oxan-2-ylmethylcarbamoyl 4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidate.

Molecular Properties

Compound Nameoxan-2-ylmethylcarbamoyl 4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidate
PubChem CID164858502
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Nameoxan-2-ylmethylcarbamoyl 4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidate
SMILES[H]/N=C(\OC(=O)NCC1CCCCO1)c1ccc(C#CC2CC2)cc1C
InChIInChI=1S/C20H24N2O3/c1-14-12-16(8-7-15-5-6-15)9-10-18(14)19(21)25-20(23)22-13-17-4-2-3-11-24-17/h9-10,12,15,17,21H,2-6,11,13H2,1H3,(H,22,23)/b21-19-
InChIKeyOEIVEOJDTXSOLE-VZCXRCSSSA-N
XLogP3.38
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidoyl]oxycarbonyl-(oxan-2-ylmethyl)azanium
CID 164858501
(Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine
CID 164858078
2,4,5-trimethyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 95970650
(Z)-1-(4-but-1-ynyl-2-methylphenyl)-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164858003
(Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857924
4-amino-3-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 16789376
4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid
CID 60698794
5-amino-2-methyl-N-(oxan-2-ylmethyl)benzamide;hydrochloride
CID 120624842
4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide
CID 60817167
4,5-difluoro-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7391199
4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide
CID 162688623
2,6-dimethyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 110849464

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethylcarbamoyl 4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidate?
The IUPAC name of oxan-2-ylmethylcarbamoyl 4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidate (CID 164858502) is oxan-2-ylmethylcarbamoyl 4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidate.
What is the SMILES notation for oxan-2-ylmethylcarbamoyl 4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidate?
The canonical SMILES for oxan-2-ylmethylcarbamoyl 4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidate is [H]/N=C(\OC(=O)NCC1CCCCO1)c1ccc(C#CC2CC2)cc1C.
What is the InChIKey of oxan-2-ylmethylcarbamoyl 4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidate?
The InChIKey is OEIVEOJDTXSOLE-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14-12-16(8-7-15-5-6-15)9-10-18(14)19(21)25-20(23)22-13-17-4-2-3-11-24-17/h9-10,12,15,17,21H,2-6,11,13H2,1H3,(H,22,23)/b21-19-.
What are the key properties of oxan-2-ylmethylcarbamoyl 4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidate?
oxan-2-ylmethylcarbamoyl 4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidate has a molecular weight of 340.42 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethylcarbamoyl 4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidate is sourced from PubChem (CID 164858502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).