N-(4-ethyl-2,7-dimethyl-2H-azepin-5-yl)-5-methyloct-6-en-2-imine

C19H30N2 — CID 91493860

IUPACN-(4-ethyl-2,7-dimethyl-2H-azepin-5-yl)-5-methyloct-6-en-2-imine
SMILESCC=CC(C)CC/C(C)=N/C1=CC(C)=NC(C)C=C1CC
InChIInChI=1S/C19H30N2/c1-7-9-14(3)10-11-15(4)21-19-13-17(6)20-16(5)12-18(19)8-2/h7,9,12-14,16H,8,10-11H2,1-6H3/b9-7?,21-15+
InChIKeyQFOMQRKGYDDTJX-ZXQCHIKLSA-N
MW286.46 g/mol
LogP5.52
Rot. Bonds6

About N-(4-ethyl-2,7-dimethyl-2H-azepin-5-yl)-5-methyloct-6-en-2-imine

N-(4-ethyl-2,7-dimethyl-2H-azepin-5-yl)-5-methyloct-6-en-2-imine (PubChem CID 91493860) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is N-(4-ethyl-2,7-dimethyl-2H-azepin-5-yl)-5-methyloct-6-en-2-imine.

Molecular Properties

Compound NameN-(4-ethyl-2,7-dimethyl-2H-azepin-5-yl)-5-methyloct-6-en-2-imine
PubChem CID91493860
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC NameN-(4-ethyl-2,7-dimethyl-2H-azepin-5-yl)-5-methyloct-6-en-2-imine
SMILESCC=CC(C)CC/C(C)=N/C1=CC(C)=NC(C)C=C1CC
InChIInChI=1S/C19H30N2/c1-7-9-14(3)10-11-15(4)21-19-13-17(6)20-16(5)12-18(19)8-2/h7,9,12-14,16H,8,10-11H2,1-6H3/b9-7?,21-15+
InChIKeyQFOMQRKGYDDTJX-ZXQCHIKLSA-N
XLogP5.52
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethyl-7-hexyl-2H-azepin-5-yl)but-3-en-2-imine
CID 90804107
(3Z)-5-ethyl-N,4-di(propan-2-yl)deca-3,5,8-trien-2-imine
CID 123382625
2-[(1Z)-3-cyclopropylpenta-1,3-dienyl]-N-[(1E)-3,5-dimethylhepta-1,3-dienyl]-3,6-dimethyl-7-[(3E,5Z)-7-methylocta-1,3,5,7-tetraen-3-yl]azepin-4-imine
CID 123655961
4,6-dimethyl-N-propan-2-ylcyclohepta-2,4-dien-1-imine
CID 123799831
(4E,6E)-3-N-ethyl-2,6-dimethyl-4-N-propan-2-ylidenenona-1,4,6,8-tetraene-3,4-diimine
CID 123885176
N-[(2E)-7-(3,4-dihydropyridin-6-yl)-3,4-dimethyl-6-prop-1-enyldeca-2,6,9-trien-2-yl]ethanimine
CID 123899882
7-cyclopropyl-2-propan-2-yl-4,7-dihydro-3H-pyrido[3,2-c]azepine
CID 123947233
6-cyclohepta-2,4,6-trien-1-yl-12-[(1E,3Z)-hexa-1,3,5-trienyl]-4,14-dimethyl-3,15-diazatricyclo[9.5.0.02,8]hexadeca-1(11),2,4,7,12,14-hexaene
CID 129040049
(2E,3Z)-5-[(Z)-but-1-enyl]-2,3-di(ethylidene)-6-[(E)-prop-1-enyl]-4-(5-prop-2-enylcyclohepta-1,3,6-trien-1-yl)pyridine
CID 132024411
N-[(E)-1-(2-cyclopenta-1,3-dien-1-yl-6-methyl-2,3-dihydropyridin-5-yl)prop-1-enyl]methanimine
CID 134356823
(5E,6E)-3,7-dimethyl-5,6-bis(prop-2-enylidene)-2H-1,4-diazepine
CID 134534686
N-[(Z)-1-(4-ethyl-2H-azepin-7-yl)-5-methyloct-4-en-4-yl]propan-2-imine
CID 142053077

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-2,7-dimethyl-2H-azepin-5-yl)-5-methyloct-6-en-2-imine?
The IUPAC name of N-(4-ethyl-2,7-dimethyl-2H-azepin-5-yl)-5-methyloct-6-en-2-imine (CID 91493860) is N-(4-ethyl-2,7-dimethyl-2H-azepin-5-yl)-5-methyloct-6-en-2-imine.
What is the SMILES notation for N-(4-ethyl-2,7-dimethyl-2H-azepin-5-yl)-5-methyloct-6-en-2-imine?
The canonical SMILES for N-(4-ethyl-2,7-dimethyl-2H-azepin-5-yl)-5-methyloct-6-en-2-imine is CC=CC(C)CC/C(C)=N/C1=CC(C)=NC(C)C=C1CC.
What is the InChIKey of N-(4-ethyl-2,7-dimethyl-2H-azepin-5-yl)-5-methyloct-6-en-2-imine?
The InChIKey is QFOMQRKGYDDTJX-ZXQCHIKLSA-N. The full InChI is InChI=1S/C19H30N2/c1-7-9-14(3)10-11-15(4)21-19-13-17(6)20-16(5)12-18(19)8-2/h7,9,12-14,16H,8,10-11H2,1-6H3/b9-7?,21-15+.
What are the key properties of N-(4-ethyl-2,7-dimethyl-2H-azepin-5-yl)-5-methyloct-6-en-2-imine?
N-(4-ethyl-2,7-dimethyl-2H-azepin-5-yl)-5-methyloct-6-en-2-imine has a molecular weight of 286.46 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-2,7-dimethyl-2H-azepin-5-yl)-5-methyloct-6-en-2-imine is sourced from PubChem (CID 91493860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).