ethyl 2-methyl-3-methylidene-2-(C-methyl-N-phenylcarbonimidoyl)-6-phenylhexanoate

C24H29NO2 — CID 135014662

IUPACethyl 2-methyl-3-methylidene-2-(C-methyl-N-phenylcarbonimidoyl)-6-phenylhexanoate
SMILESC=C(CCCc1ccccc1)C(C)(C(=O)OCC)/C(C)=N/c1ccccc1
InChIInChI=1S/C24H29NO2/c1-5-27-23(26)24(4,20(3)25-22-17-10-7-11-18-22)19(2)13-12-16-21-14-8-6-9-15-21/h6-11,14-15,17-18H,2,5,12-13,16H2,1,3-4H3/b25-20+
InChIKeyLEILEWGEWAKGIZ-LKUDQCMESA-N
MW363.50 g/mol
LogP5.93
Rot. Bonds9

About ethyl 2-methyl-3-methylidene-2-(C-methyl-N-phenylcarbonimidoyl)-6-phenylhexanoate

ethyl 2-methyl-3-methylidene-2-(C-methyl-N-phenylcarbonimidoyl)-6-phenylhexanoate (PubChem CID 135014662) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is ethyl 2-methyl-3-methylidene-2-(C-methyl-N-phenylcarbonimidoyl)-6-phenylhexanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-methylidene-2-(C-methyl-N-phenylcarbonimidoyl)-6-phenylhexanoate
PubChem CID135014662
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Nameethyl 2-methyl-3-methylidene-2-(C-methyl-N-phenylcarbonimidoyl)-6-phenylhexanoate
SMILESC=C(CCCc1ccccc1)C(C)(C(=O)OCC)/C(C)=N/c1ccccc1
InChIInChI=1S/C24H29NO2/c1-5-27-23(26)24(4,20(3)25-22-17-10-7-11-18-22)19(2)13-12-16-21-14-8-6-9-15-21/h6-11,14-15,17-18H,2,5,12-13,16H2,1,3-4H3/b25-20+
InChIKeyLEILEWGEWAKGIZ-LKUDQCMESA-N
XLogP5.93
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(4-isocyanatophenyl)acetate
CID 25218976
Benzeneacetic acid, 4-amino-alpha-ethyl-alpha-phenyl-, ethyl ester
CID 3046178
Ethyl 5-(3-aminophenyl)-2-phenylpentanoate
CID 53238115
Ethyl 5-(4-aminophenyl)-2-phenylpentanoate
CID 53238116
Ethyl 5-(3-azidophenyl)-2-phenylpentanoate
CID 53238119
Ethyl 5-(4-azidophenyl)-2-phenylpentanoate
CID 53238346
Oxepan-2-one--1,1'-methylenebis(4-isocyanatobenzene) (1/1)
CID 168598
ethyl (E)-2,3-dimethyl-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhex-3-enoate
CID 44603969
ethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate
CID 44603970
Ethyl 2,2-difluoro-3-phenyl-3-phenyliminopropanoate
CID 177849746
Methyl ((phenyl)imino)(phenyl)acetate
CID 11390792
Ethyl 2-phenyliminocyclohexane-1-carboxylate
CID 12779832

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-methylidene-2-(C-methyl-N-phenylcarbonimidoyl)-6-phenylhexanoate?
The IUPAC name of ethyl 2-methyl-3-methylidene-2-(C-methyl-N-phenylcarbonimidoyl)-6-phenylhexanoate (CID 135014662) is ethyl 2-methyl-3-methylidene-2-(C-methyl-N-phenylcarbonimidoyl)-6-phenylhexanoate.
What is the SMILES notation for ethyl 2-methyl-3-methylidene-2-(C-methyl-N-phenylcarbonimidoyl)-6-phenylhexanoate?
The canonical SMILES for ethyl 2-methyl-3-methylidene-2-(C-methyl-N-phenylcarbonimidoyl)-6-phenylhexanoate is C=C(CCCc1ccccc1)C(C)(C(=O)OCC)/C(C)=N/c1ccccc1.
What is the InChIKey of ethyl 2-methyl-3-methylidene-2-(C-methyl-N-phenylcarbonimidoyl)-6-phenylhexanoate?
The InChIKey is LEILEWGEWAKGIZ-LKUDQCMESA-N. The full InChI is InChI=1S/C24H29NO2/c1-5-27-23(26)24(4,20(3)25-22-17-10-7-11-18-22)19(2)13-12-16-21-14-8-6-9-15-21/h6-11,14-15,17-18H,2,5,12-13,16H2,1,3-4H3/b25-20+.
What are the key properties of ethyl 2-methyl-3-methylidene-2-(C-methyl-N-phenylcarbonimidoyl)-6-phenylhexanoate?
ethyl 2-methyl-3-methylidene-2-(C-methyl-N-phenylcarbonimidoyl)-6-phenylhexanoate has a molecular weight of 363.50 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-methylidene-2-(C-methyl-N-phenylcarbonimidoyl)-6-phenylhexanoate is sourced from PubChem (CID 135014662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).