3-[1-[(5Z)-3,4,7,8-tetrahydro-2H-azonin-9-yl]ethylideneamino]cyclohepta-2,4-dien-1-imine

C17H23N3 — CID 123147386

IUPAC3-[1-[(5Z)-3,4,7,8-tetrahydro-2H-azonin-9-yl]ethylideneamino]cyclohepta-2,4-dien-1-imine
SMILES[H]/N=C1/C=C(/N=C(C)/C2=N/CCC/C=C\CC2)C=CCC1
InChIInChI=1S/C17H23N3/c1-14(17-11-5-3-2-4-8-12-19-17)20-16-10-7-6-9-15(18)13-16/h2-3,7,10,13,18H,4-6,8-9,11-12H2,1H3/b3-2-,18-15+,19-17+,20-14+
InChIKeyBBEAGHQGTIMQOG-WFLCNOBNSA-N
MW269.39 g/mol
LogP4.27
Rot. Bonds2

About 3-[1-[(5Z)-3,4,7,8-tetrahydro-2H-azonin-9-yl]ethylideneamino]cyclohepta-2,4-dien-1-imine

3-[1-[(5Z)-3,4,7,8-tetrahydro-2H-azonin-9-yl]ethylideneamino]cyclohepta-2,4-dien-1-imine (PubChem CID 123147386) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-[1-[(5Z)-3,4,7,8-tetrahydro-2H-azonin-9-yl]ethylideneamino]cyclohepta-2,4-dien-1-imine.

Molecular Properties

Compound Name3-[1-[(5Z)-3,4,7,8-tetrahydro-2H-azonin-9-yl]ethylideneamino]cyclohepta-2,4-dien-1-imine
PubChem CID123147386
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name3-[1-[(5Z)-3,4,7,8-tetrahydro-2H-azonin-9-yl]ethylideneamino]cyclohepta-2,4-dien-1-imine
SMILES[H]/N=C1/C=C(/N=C(C)/C2=N/CCC/C=C\CC2)C=CCC1
InChIInChI=1S/C17H23N3/c1-14(17-11-5-3-2-4-8-12-19-17)20-16-10-7-6-9-15(18)13-16/h2-3,7,10,13,18H,4-6,8-9,11-12H2,1H3/b3-2-,18-15+,19-17+,20-14+
InChIKeyBBEAGHQGTIMQOG-WFLCNOBNSA-N
XLogP4.27
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-[(5Z)-3,4,7,8-tetrahydro-2H-azonin-9-yl]ethylideneamino]cyclohepta-2,4-dien-1-imine with MolForge

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Launch Full Analysis

Related Compounds

N-(3-ethyl-7-hexyl-2H-azepin-5-yl)but-3-en-2-imine
CID 90804107
3-butyl-4-methyl-2H-1,5-benzodiazepin-8-amine
CID 134312135
4-[(Z)-3-(methylideneamino)non-2-en-2-yl]iminocyclohexa-1,5-dien-1-amine
CID 134312193
(5E,6E)-3,7-dimethyl-5,6-bis(prop-2-enylidene)-2H-1,4-diazepine
CID 134534686
1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane;(3E)-hexa-1,3,5-trien-3-amine;methane
CID 141848241
N-[(Z)-1-(4-ethyl-2H-azepin-7-yl)-5-methyloct-4-en-4-yl]propan-2-imine
CID 142053077
(3Z,5Z,7Z)-2,4-dimethyl-1-azacycloundeca-1,3,5,7-tetraen-3-amine;pentane
CID 144398350
3-[3-[(Z)-but-2-enyl]-2-methylcyclohepta-1,3,5-trien-1-yl]-3-methyliminoprop-1-en-2-amine
CID 169977314
5-[[(E)-4-ethylhept-4-en-3-ylidene]amino]-2-methylcyclohepta-1,3,5-trien-1-amine
CID 173982770
(3E,5Z,6Z)-2-(cyclopenta-1,3-dien-1-ylmethylimino)-5-ethylidenenona-3,6-dien-3-amine
CID 142233041
(E)-4-N-[1-(3,4-dihydro-2H-azepin-5-yl)ethenyl]-3-ethenylpent-2-ene-1,4-diimine
CID 145333985
(4E)-4-ethyl-N-[(2Z,5Z)-4-iminohepta-2,5-dien-3-yl]-7-methylocta-4,6-dien-3-imine
CID 145498120

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5Z)-3,4,7,8-tetrahydro-2H-azonin-9-yl]ethylideneamino]cyclohepta-2,4-dien-1-imine?
The IUPAC name of 3-[1-[(5Z)-3,4,7,8-tetrahydro-2H-azonin-9-yl]ethylideneamino]cyclohepta-2,4-dien-1-imine (CID 123147386) is 3-[1-[(5Z)-3,4,7,8-tetrahydro-2H-azonin-9-yl]ethylideneamino]cyclohepta-2,4-dien-1-imine.
What is the SMILES notation for 3-[1-[(5Z)-3,4,7,8-tetrahydro-2H-azonin-9-yl]ethylideneamino]cyclohepta-2,4-dien-1-imine?
The canonical SMILES for 3-[1-[(5Z)-3,4,7,8-tetrahydro-2H-azonin-9-yl]ethylideneamino]cyclohepta-2,4-dien-1-imine is [H]/N=C1/C=C(/N=C(C)/C2=N/CCC/C=C\CC2)C=CCC1.
What is the InChIKey of 3-[1-[(5Z)-3,4,7,8-tetrahydro-2H-azonin-9-yl]ethylideneamino]cyclohepta-2,4-dien-1-imine?
The InChIKey is BBEAGHQGTIMQOG-WFLCNOBNSA-N. The full InChI is InChI=1S/C17H23N3/c1-14(17-11-5-3-2-4-8-12-19-17)20-16-10-7-6-9-15(18)13-16/h2-3,7,10,13,18H,4-6,8-9,11-12H2,1H3/b3-2-,18-15+,19-17+,20-14+.
What are the key properties of 3-[1-[(5Z)-3,4,7,8-tetrahydro-2H-azonin-9-yl]ethylideneamino]cyclohepta-2,4-dien-1-imine?
3-[1-[(5Z)-3,4,7,8-tetrahydro-2H-azonin-9-yl]ethylideneamino]cyclohepta-2,4-dien-1-imine has a molecular weight of 269.39 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5Z)-3,4,7,8-tetrahydro-2H-azonin-9-yl]ethylideneamino]cyclohepta-2,4-dien-1-imine is sourced from PubChem (CID 123147386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).