(E)-N-(chloromethyl)-5-[6-ethenyl-7-[(Z)-prop-1-enyl]-5H-1,3-diazepin-5-yl]hept-4-en-3-imine

C18H24ClN3 — CID 91143710

IUPAC(E)-N-(chloromethyl)-5-[6-ethenyl-7-[(Z)-prop-1-enyl]-5H-1,3-diazepin-5-yl]hept-4-en-3-imine
SMILESC=CC1=C(/C=C\C)N=CN=CC1/C(=C/C(CC)=NCCl)CC
InChIInChI=1S/C18H24ClN3/c1-5-9-18-16(8-4)17(11-20-13-22-18)14(6-2)10-15(7-3)21-12-19/h5,8-11,13,17H,4,6-7,12H2,1-3H3/b9-5-,14-10+,21-15?
InChIKeyBVOXFVZSGMSYEN-AMJOONQUSA-N
MW317.86 g/mol
LogP5.12
Rot. Bonds7

About (E)-N-(chloromethyl)-5-[6-ethenyl-7-[(Z)-prop-1-enyl]-5H-1,3-diazepin-5-yl]hept-4-en-3-imine

(E)-N-(chloromethyl)-5-[6-ethenyl-7-[(Z)-prop-1-enyl]-5H-1,3-diazepin-5-yl]hept-4-en-3-imine (PubChem CID 91143710) has the molecular formula C18H24ClN3 and a molecular weight of 317.86 g/mol. Its IUPAC name is (E)-N-(chloromethyl)-5-[6-ethenyl-7-[(Z)-prop-1-enyl]-5H-1,3-diazepin-5-yl]hept-4-en-3-imine.

Molecular Properties

Compound Name(E)-N-(chloromethyl)-5-[6-ethenyl-7-[(Z)-prop-1-enyl]-5H-1,3-diazepin-5-yl]hept-4-en-3-imine
PubChem CID91143710
Molecular FormulaC18H24ClN3
Molecular Weight317.86 g/mol
Exact Mass317.17
IUPAC Name(E)-N-(chloromethyl)-5-[6-ethenyl-7-[(Z)-prop-1-enyl]-5H-1,3-diazepin-5-yl]hept-4-en-3-imine
SMILESC=CC1=C(/C=C\C)N=CN=CC1/C(=C/C(CC)=NCCl)CC
InChIInChI=1S/C18H24ClN3/c1-5-9-18-16(8-4)17(11-20-13-22-18)14(6-2)10-15(7-3)21-12-19/h5,8-11,13,17H,4,6-7,12H2,1-3H3/b9-5-,14-10+,21-15?
InChIKeyBVOXFVZSGMSYEN-AMJOONQUSA-N
XLogP5.12
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.86
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-N-(6-ethyl-4,5-dimethyl-2H-azepin-2-yl)-6-methylcyclohex-2-en-1-imine
CID 91016536
(2E,4E)-5,6-diethyl-N-ethylidene-N',2-dimethylnona-2,4,8-trienimidamide
CID 170036965

Frequently Asked Questions

What is the IUPAC name of (E)-N-(chloromethyl)-5-[6-ethenyl-7-[(Z)-prop-1-enyl]-5H-1,3-diazepin-5-yl]hept-4-en-3-imine?
The IUPAC name of (E)-N-(chloromethyl)-5-[6-ethenyl-7-[(Z)-prop-1-enyl]-5H-1,3-diazepin-5-yl]hept-4-en-3-imine (CID 91143710) is (E)-N-(chloromethyl)-5-[6-ethenyl-7-[(Z)-prop-1-enyl]-5H-1,3-diazepin-5-yl]hept-4-en-3-imine.
What is the SMILES notation for (E)-N-(chloromethyl)-5-[6-ethenyl-7-[(Z)-prop-1-enyl]-5H-1,3-diazepin-5-yl]hept-4-en-3-imine?
The canonical SMILES for (E)-N-(chloromethyl)-5-[6-ethenyl-7-[(Z)-prop-1-enyl]-5H-1,3-diazepin-5-yl]hept-4-en-3-imine is C=CC1=C(/C=C\C)N=CN=CC1/C(=C/C(CC)=NCCl)CC.
What is the InChIKey of (E)-N-(chloromethyl)-5-[6-ethenyl-7-[(Z)-prop-1-enyl]-5H-1,3-diazepin-5-yl]hept-4-en-3-imine?
The InChIKey is BVOXFVZSGMSYEN-AMJOONQUSA-N. The full InChI is InChI=1S/C18H24ClN3/c1-5-9-18-16(8-4)17(11-20-13-22-18)14(6-2)10-15(7-3)21-12-19/h5,8-11,13,17H,4,6-7,12H2,1-3H3/b9-5-,14-10+,21-15?.
What are the key properties of (E)-N-(chloromethyl)-5-[6-ethenyl-7-[(Z)-prop-1-enyl]-5H-1,3-diazepin-5-yl]hept-4-en-3-imine?
(E)-N-(chloromethyl)-5-[6-ethenyl-7-[(Z)-prop-1-enyl]-5H-1,3-diazepin-5-yl]hept-4-en-3-imine has a molecular weight of 317.86 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(chloromethyl)-5-[6-ethenyl-7-[(Z)-prop-1-enyl]-5H-1,3-diazepin-5-yl]hept-4-en-3-imine is sourced from PubChem (CID 91143710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).