methyl 2-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]cyclopropane-1-carboxylate

C22H23NO4 — CID 15813496

IUPACmethyl 2-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)C1CC1C(=O)OC
InChIInChI=1S/C22H23NO4/c1-3-27-22(25)20(17-14-18(17)21(24)26-2)23-19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18,20H,3,14H2,1-2H3
InChIKeyOMBWWJPJYCUELN-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.26
Rot. Bonds7

About methyl 2-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]cyclopropane-1-carboxylate

methyl 2-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]cyclopropane-1-carboxylate (PubChem CID 15813496) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl 2-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]cyclopropane-1-carboxylate
PubChem CID15813496
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Namemethyl 2-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)C1CC1C(=O)OC
InChIInChI=1S/C22H23NO4/c1-3-27-22(25)20(17-14-18(17)21(24)26-2)23-19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18,20H,3,14H2,1-2H3
InChIKeyOMBWWJPJYCUELN-UHFFFAOYSA-N
XLogP3.26
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
ethyl 2-(benzhydrylideneamino)-3-(2-methoxy-3-pyridinyl)propanoate
CID 87058701
ethyl 2-(benzhydrylideneamino)-3-(1-benzylaziridin-2-yl)propanoate
CID 102133930
(2S,3S)-2,3-dihydroxybutanedioic acid;trans-methyl (1S,2S)-2-[(S)-amino(phenyl)methyl]cyclopropane-1-carboxylate
CID 11717354
ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate
CID 174437990
ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate
CID 22507372
ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate
CID 125495060
methyl 2-[[(1S,2S)-2-(benzhydrylideneamino)cyclopropanecarbonyl]amino]acetate
CID 102440162
ethyl 2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate
CID 118318070
ethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate
CID 125482183
ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate
CID 73226409

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]cyclopropane-1-carboxylate (CID 15813496) is methyl 2-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]cyclopropane-1-carboxylate is CCOC(=O)C(N=C(c1ccccc1)c1ccccc1)C1CC1C(=O)OC.
What is the InChIKey of methyl 2-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]cyclopropane-1-carboxylate?
The InChIKey is OMBWWJPJYCUELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-3-27-22(25)20(17-14-18(17)21(24)26-2)23-19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18,20H,3,14H2,1-2H3.
What are the key properties of methyl 2-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]cyclopropane-1-carboxylate?
methyl 2-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]cyclopropane-1-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 15813496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).