2-ethanimidoyl-3-N-(3-methylbutan-2-yl)cyclohept-4-ene-1,3-diimine

C14H23N3 — CID 91598868

IUPAC2-ethanimidoyl-3-N-(3-methylbutan-2-yl)cyclohept-4-ene-1,3-diimine
SMILES[H]/N=C(\C)C1/C(=N/C(C)C(C)C)C=CCC/C1=N\[H]
InChIInChI=1S/C14H23N3/c1-9(2)11(4)17-13-8-6-5-7-12(16)14(13)10(3)15/h6,8-9,11,14-16H,5,7H2,1-4H3/b15-10+,16-12+,17-13+
InChIKeyLRCWQYDVCLUOIP-ALPANZDKSA-N
MW233.36 g/mol
LogP3.50
Rot. Bonds3

About 2-ethanimidoyl-3-N-(3-methylbutan-2-yl)cyclohept-4-ene-1,3-diimine

2-ethanimidoyl-3-N-(3-methylbutan-2-yl)cyclohept-4-ene-1,3-diimine (PubChem CID 91598868) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 2-ethanimidoyl-3-N-(3-methylbutan-2-yl)cyclohept-4-ene-1,3-diimine.

Molecular Properties

Compound Name2-ethanimidoyl-3-N-(3-methylbutan-2-yl)cyclohept-4-ene-1,3-diimine
PubChem CID91598868
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name2-ethanimidoyl-3-N-(3-methylbutan-2-yl)cyclohept-4-ene-1,3-diimine
SMILES[H]/N=C(\C)C1/C(=N/C(C)C(C)C)C=CCC/C1=N\[H]
InChIInChI=1S/C14H23N3/c1-9(2)11(4)17-13-8-6-5-7-12(16)14(13)10(3)15/h6,8-9,11,14-16H,5,7H2,1-4H3/b15-10+,16-12+,17-13+
InChIKeyLRCWQYDVCLUOIP-ALPANZDKSA-N
XLogP3.50
TPSA60.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-N-ethyl-7-fluoro-5,6-dimethylcyclohept-2-en-1-imine
CID 173683200
6,6-dimethyl-2-N-(3-methylbutyl)cyclohept-3-ene-1,2-diimine
CID 90748347
(5Z)-10-methyl-2,3,7,8,9,10-hexahydrocycloocta[b]pyrazine
CID 90785170
1-N-butan-2-yl-6-ethyl-4,5-dimethylcyclohept-3-ene-1,2-diimine
CID 91394984
5-Methylcyclohept-2-en-1-imine
CID 123171794
2-[(6-Methylcyclohex-2-en-1-ylidene)amino]ethanamine
CID 123211734
5-ethyl-7-methyl-N-pentylcyclohept-2-en-1-imine
CID 123403001
2-[(4-Propan-2-ylcyclohex-2-en-1-ylidene)amino]ethanamine
CID 123495440
7-Ethyl-5,6-dimethylcyclohept-2-en-1-imine
CID 123598949
N-methyl-6-propylcyclohex-2-en-1-imine
CID 123602981
2-[(4-Methylcyclohex-2-en-1-ylidene)amino]ethanamine
CID 123719177
1-[4,5-dimethyl-2-(3-methylbutan-2-yl)-3,4-dihydro-2H-pyrrol-3-yl]but-2-en-1-imine
CID 123751081

Frequently Asked Questions

What is the IUPAC name of 2-ethanimidoyl-3-N-(3-methylbutan-2-yl)cyclohept-4-ene-1,3-diimine?
The IUPAC name of 2-ethanimidoyl-3-N-(3-methylbutan-2-yl)cyclohept-4-ene-1,3-diimine (CID 91598868) is 2-ethanimidoyl-3-N-(3-methylbutan-2-yl)cyclohept-4-ene-1,3-diimine.
What is the SMILES notation for 2-ethanimidoyl-3-N-(3-methylbutan-2-yl)cyclohept-4-ene-1,3-diimine?
The canonical SMILES for 2-ethanimidoyl-3-N-(3-methylbutan-2-yl)cyclohept-4-ene-1,3-diimine is [H]/N=C(\C)C1/C(=N/C(C)C(C)C)C=CCC/C1=N\[H].
What is the InChIKey of 2-ethanimidoyl-3-N-(3-methylbutan-2-yl)cyclohept-4-ene-1,3-diimine?
The InChIKey is LRCWQYDVCLUOIP-ALPANZDKSA-N. The full InChI is InChI=1S/C14H23N3/c1-9(2)11(4)17-13-8-6-5-7-12(16)14(13)10(3)15/h6,8-9,11,14-16H,5,7H2,1-4H3/b15-10+,16-12+,17-13+.
What are the key properties of 2-ethanimidoyl-3-N-(3-methylbutan-2-yl)cyclohept-4-ene-1,3-diimine?
2-ethanimidoyl-3-N-(3-methylbutan-2-yl)cyclohept-4-ene-1,3-diimine has a molecular weight of 233.36 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoyl-3-N-(3-methylbutan-2-yl)cyclohept-4-ene-1,3-diimine is sourced from PubChem (CID 91598868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).