[4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidoyl]oxycarbonyl-(oxan-2-ylmethyl)azanium

C20H25N2O3+ — CID 164858501

IUPAC[4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidoyl]oxycarbonyl-(oxan-2-ylmethyl)azanium
SMILES[H]/N=C(\OC(=O)[NH2+]CC1CCCCO1)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)/p+1/b21-19-
InChIKeyOEIVEOJDTXSOLE-VZCXRCSSSA-O
MW341.43 g/mol
LogP2.35
Rot. Bonds3

About [4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidoyl]oxycarbonyl-(oxan-2-ylmethyl)azanium

[4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidoyl]oxycarbonyl-(oxan-2-ylmethyl)azanium (PubChem CID 164858501) has the molecular formula C20H25N2O3+ and a molecular weight of 341.43 g/mol. Its IUPAC name is [4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidoyl]oxycarbonyl-(oxan-2-ylmethyl)azanium.

Molecular Properties

Compound Name[4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidoyl]oxycarbonyl-(oxan-2-ylmethyl)azanium
PubChem CID164858501
Molecular FormulaC20H25N2O3+
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name[4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidoyl]oxycarbonyl-(oxan-2-ylmethyl)azanium
SMILES[H]/N=C(\OC(=O)[NH2+]CC1CCCCO1)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)/p+1/b21-19-
InChIKeyOEIVEOJDTXSOLE-VZCXRCSSSA-O
XLogP2.35
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.35
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'}

Analyze [4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidoyl]oxycarbonyl-(oxan-2-ylmethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxan-2-ylmethylcarbamoyl 4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidate
CID 164858502
(Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine
CID 164858078
[5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol
CID 164858088
(Z)-1-[4-(2-cyclopropylethynyl)-2-methylphenyl]ethene-1,2-diamine
CID 164858289
(Z)-1-(4-but-1-ynyl-2-methylphenyl)-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164858003
(2Z)-2-[4-(2-cyclopropylethynyl)-2-(3,3-dimethylazetidin-1-yl)phenyl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164857594
[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate
CID 166024548
1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one
CID 114965567
(Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857924
1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid
CID 164857486
3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 63214722
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-2-hydrazinylidene-N-(oxan-3-yl)ethanimine
CID 164857293

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidoyl]oxycarbonyl-(oxan-2-ylmethyl)azanium?
The IUPAC name of [4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidoyl]oxycarbonyl-(oxan-2-ylmethyl)azanium (CID 164858501) is [4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidoyl]oxycarbonyl-(oxan-2-ylmethyl)azanium.
What is the SMILES notation for [4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidoyl]oxycarbonyl-(oxan-2-ylmethyl)azanium?
The canonical SMILES for [4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidoyl]oxycarbonyl-(oxan-2-ylmethyl)azanium is [H]/N=C(\OC(=O)[NH2+]CC1CCCCO1)c1ccc(C#CC2CC2)cc1C.
What is the InChIKey of [4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidoyl]oxycarbonyl-(oxan-2-ylmethyl)azanium?
The InChIKey is OEIVEOJDTXSOLE-VZCXRCSSSA-O. 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)/p+1/b21-19-.
What are the key properties of [4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidoyl]oxycarbonyl-(oxan-2-ylmethyl)azanium?
[4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidoyl]oxycarbonyl-(oxan-2-ylmethyl)azanium has a molecular weight of 341.43 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidoyl]oxycarbonyl-(oxan-2-ylmethyl)azanium is sourced from PubChem (CID 164858501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).