ethyl 2-imino-2-(4-phenylpentylideneamino)acetate

C15H20N2O2 — CID 167005331

IUPACethyl 2-imino-2-(4-phenylpentylideneamino)acetate
SMILES[H]/N=C(/N=C/CCC(C)c1ccccc1)C(=O)OCC
InChIInChI=1S/C15H20N2O2/c1-3-19-15(18)14(16)17-11-7-8-12(2)13-9-5-4-6-10-13/h4-6,9-12,16H,3,7-8H2,1-2H3/b16-14+,17-11+
InChIKeyMAHWFIOIZUDSOP-FBQZIHFFSA-N
MW260.34 g/mol
LogP3.18
Rot. Bonds5

About ethyl 2-imino-2-(4-phenylpentylideneamino)acetate

ethyl 2-imino-2-(4-phenylpentylideneamino)acetate (PubChem CID 167005331) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is ethyl 2-imino-2-(4-phenylpentylideneamino)acetate.

Molecular Properties

Compound Nameethyl 2-imino-2-(4-phenylpentylideneamino)acetate
PubChem CID167005331
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Nameethyl 2-imino-2-(4-phenylpentylideneamino)acetate
SMILES[H]/N=C(/N=C/CCC(C)c1ccccc1)C(=O)OCC
InChIInChI=1S/C15H20N2O2/c1-3-19-15(18)14(16)17-11-7-8-12(2)13-9-5-4-6-10-13/h4-6,9-12,16H,3,7-8H2,1-2H3/b16-14+,17-11+
InChIKeyMAHWFIOIZUDSOP-FBQZIHFFSA-N
XLogP3.18
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

ethyl 2-[[(2S,4S)-2-(3,3-dimethylbutoxy)-4-phenylpentylidene]amino]-2-iminoacetate
CID 135136082
2-ethoxycarbonyl-7-phenyloctanoic acid
CID 54027048
diethyl 2-[(2S)-2-phenylpropylidene]propanedioate
CID 101044093
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
CID 86312863
ethyl 3-oxo-2-phenylbutanimidate
CID 24973924
ethyl 2-phenylbutanoate;sulfane
CID 174662373
ethyl 3-methyl-2-oxo-4-phenylbutanoate
CID 18370268
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
ethyl 2-(1,3-oxazol-2-yl)-5-phenylhexanoate
CID 69006801
ethyl (2S)-4-cyano-2-phenylbutanoate
CID 95479648
ethyl N-[(Z)-[(2S)-2-phenylpropylidene]amino]carbamate
CID 7858390

Frequently Asked Questions

What is the IUPAC name of ethyl 2-imino-2-(4-phenylpentylideneamino)acetate?
The IUPAC name of ethyl 2-imino-2-(4-phenylpentylideneamino)acetate (CID 167005331) is ethyl 2-imino-2-(4-phenylpentylideneamino)acetate.
What is the SMILES notation for ethyl 2-imino-2-(4-phenylpentylideneamino)acetate?
The canonical SMILES for ethyl 2-imino-2-(4-phenylpentylideneamino)acetate is [H]/N=C(/N=C/CCC(C)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-imino-2-(4-phenylpentylideneamino)acetate?
The InChIKey is MAHWFIOIZUDSOP-FBQZIHFFSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-3-19-15(18)14(16)17-11-7-8-12(2)13-9-5-4-6-10-13/h4-6,9-12,16H,3,7-8H2,1-2H3/b16-14+,17-11+.
What are the key properties of ethyl 2-imino-2-(4-phenylpentylideneamino)acetate?
ethyl 2-imino-2-(4-phenylpentylideneamino)acetate has a molecular weight of 260.34 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-imino-2-(4-phenylpentylideneamino)acetate is sourced from PubChem (CID 167005331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).