ethane;ethyl 3-ethoxy-3-(2-methylphenyl)iminopropanoate

C16H25NO3 — CID 143167011

IUPACethane;ethyl 3-ethoxy-3-(2-methylphenyl)iminopropanoate
SMILESCC.CCOC(=O)C/C(=N/c1ccccc1C)OCC
InChIInChI=1S/C14H19NO3.C2H6/c1-4-17-13(10-14(16)18-5-2)15-12-9-7-6-8-11(12)3;1-2/h6-9H,4-5,10H2,1-3H3;1-2H3/b15-13-;
InChIKeyWSIIFYGEFNIZOF-ZDCVYKBASA-N
MW279.38 g/mol
LogP4.04
Rot. Bonds5

About ethane;ethyl 3-ethoxy-3-(2-methylphenyl)iminopropanoate

ethane;ethyl 3-ethoxy-3-(2-methylphenyl)iminopropanoate (PubChem CID 143167011) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethane;ethyl 3-ethoxy-3-(2-methylphenyl)iminopropanoate.

Molecular Properties

Compound Nameethane;ethyl 3-ethoxy-3-(2-methylphenyl)iminopropanoate
PubChem CID143167011
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethane;ethyl 3-ethoxy-3-(2-methylphenyl)iminopropanoate
SMILESCC.CCOC(=O)C/C(=N/c1ccccc1C)OCC
InChIInChI=1S/C14H19NO3.C2H6/c1-4-17-13(10-14(16)18-5-2)15-12-9-7-6-8-11(12)3;1-2/h6-9H,4-5,10H2,1-3H3;1-2H3/b15-13-;
InChIKeyWSIIFYGEFNIZOF-ZDCVYKBASA-N
XLogP4.04
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-methylphenyl)iminobutanoate
CID 54292999
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CID 88785854
diethyl propanedioate;ethane
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ethyl 3-cyclobutyloxy-3-(3-methoxy-2-methylphenyl)iminopropanoate
CID 58530232
N'-(2-methylphenyl)propanimidamide;dihydrochloride
CID 175785501
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CID 143804367
CID 6332799
CID 6332799
ethyl 3-(dimethylamino)-3-(2-methylphenyl)propanoate
CID 64540717
ethyl 3-anilino-3-oxopropanoate
CID 3016808
ethyl (Z)-3-phenylpent-3-enoate
CID 134988020
ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate
CID 58032917

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-ethoxy-3-(2-methylphenyl)iminopropanoate?
The IUPAC name of ethane;ethyl 3-ethoxy-3-(2-methylphenyl)iminopropanoate (CID 143167011) is ethane;ethyl 3-ethoxy-3-(2-methylphenyl)iminopropanoate.
What is the SMILES notation for ethane;ethyl 3-ethoxy-3-(2-methylphenyl)iminopropanoate?
The canonical SMILES for ethane;ethyl 3-ethoxy-3-(2-methylphenyl)iminopropanoate is CC.CCOC(=O)C/C(=N/c1ccccc1C)OCC.
What is the InChIKey of ethane;ethyl 3-ethoxy-3-(2-methylphenyl)iminopropanoate?
The InChIKey is WSIIFYGEFNIZOF-ZDCVYKBASA-N. The full InChI is InChI=1S/C14H19NO3.C2H6/c1-4-17-13(10-14(16)18-5-2)15-12-9-7-6-8-11(12)3;1-2/h6-9H,4-5,10H2,1-3H3;1-2H3/b15-13-;.
What are the key properties of ethane;ethyl 3-ethoxy-3-(2-methylphenyl)iminopropanoate?
ethane;ethyl 3-ethoxy-3-(2-methylphenyl)iminopropanoate has a molecular weight of 279.38 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-ethoxy-3-(2-methylphenyl)iminopropanoate is sourced from PubChem (CID 143167011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).