ethyl N-butyl-2-butylimino-2-phenylethanimidate

C18H28N2O — CID 11471772

IUPACethyl N-butyl-2-butylimino-2-phenylethanimidate
SMILESCCCC/N=C(OCC)/C(=N\CCCC)c1ccccc1
InChIInChI=1S/C18H28N2O/c1-4-7-14-19-17(16-12-10-9-11-13-16)18(21-6-3)20-15-8-5-2/h9-13H,4-8,14-15H2,1-3H3/b19-17-,20-18-
InChIKeyVUJNTADEIUBSAH-CLFAGFIQSA-N
MW288.44 g/mol
LogP4.51
Rot. Bonds9

About ethyl N-butyl-2-butylimino-2-phenylethanimidate

ethyl N-butyl-2-butylimino-2-phenylethanimidate (PubChem CID 11471772) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is ethyl N-butyl-2-butylimino-2-phenylethanimidate.

Molecular Properties

Compound Nameethyl N-butyl-2-butylimino-2-phenylethanimidate
PubChem CID11471772
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Nameethyl N-butyl-2-butylimino-2-phenylethanimidate
SMILESCCCC/N=C(OCC)/C(=N\CCCC)c1ccccc1
InChIInChI=1S/C18H28N2O/c1-4-7-14-19-17(16-12-10-9-11-13-16)18(21-6-3)20-15-8-5-2/h9-13H,4-8,14-15H2,1-3H3/b19-17-,20-18-
InChIKeyVUJNTADEIUBSAH-CLFAGFIQSA-N
XLogP4.51
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-methoxy-3-phenyl-2H-azirine
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2-Methoxy-1-phenylethan-1-imine
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ethyl N-butylbenzenecarboximidate
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CID 163667771
5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine
CID 66641810
2-Butoxy-1-(2-fluorophenyl)ethanimine
CID 90253242
1-(2,3-difluorophenyl)-N-methyl-2-prop-2-enoxyethanimine
CID 126591421
(2E,4Z)-N-methyl-1-phenyl-2-prop-2-enoxy-4-(trifluoromethyl)hepta-2,4-dien-1-imine
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CID 147496972

Frequently Asked Questions

What is the IUPAC name of ethyl N-butyl-2-butylimino-2-phenylethanimidate?
The IUPAC name of ethyl N-butyl-2-butylimino-2-phenylethanimidate (CID 11471772) is ethyl N-butyl-2-butylimino-2-phenylethanimidate.
What is the SMILES notation for ethyl N-butyl-2-butylimino-2-phenylethanimidate?
The canonical SMILES for ethyl N-butyl-2-butylimino-2-phenylethanimidate is CCCC/N=C(OCC)/C(=N\CCCC)c1ccccc1.
What is the InChIKey of ethyl N-butyl-2-butylimino-2-phenylethanimidate?
The InChIKey is VUJNTADEIUBSAH-CLFAGFIQSA-N. The full InChI is InChI=1S/C18H28N2O/c1-4-7-14-19-17(16-12-10-9-11-13-16)18(21-6-3)20-15-8-5-2/h9-13H,4-8,14-15H2,1-3H3/b19-17-,20-18-.
What are the key properties of ethyl N-butyl-2-butylimino-2-phenylethanimidate?
ethyl N-butyl-2-butylimino-2-phenylethanimidate has a molecular weight of 288.44 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-butyl-2-butylimino-2-phenylethanimidate is sourced from PubChem (CID 11471772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).