(E)-4-(5-ethenyl-7-methylidene-3-propan-2-yl-4H-1,3-diazepin-2-yl)-N-methylpent-3-en-2-imine

C17H25N3 — CID 170054775

IUPAC(E)-4-(5-ethenyl-7-methylidene-3-propan-2-yl-4H-1,3-diazepin-2-yl)-N-methylpent-3-en-2-imine
SMILESC=CC1=CC(=C)N=C(/C(C)=C/C(C)=N/C)N(C(C)C)C1
InChIInChI=1S/C17H25N3/c1-8-16-10-15(6)19-17(20(11-16)12(2)3)13(4)9-14(5)18-7/h8-10,12H,1,6,11H2,2-5,7H3/b13-9+,18-14+
InChIKeyPUZVYZCCPDAKIC-KCJXZIGISA-N
MW271.41 g/mol
LogP3.77
Rot. Bonds4

About (E)-4-(5-ethenyl-7-methylidene-3-propan-2-yl-4H-1,3-diazepin-2-yl)-N-methylpent-3-en-2-imine

(E)-4-(5-ethenyl-7-methylidene-3-propan-2-yl-4H-1,3-diazepin-2-yl)-N-methylpent-3-en-2-imine (PubChem CID 170054775) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is (E)-4-(5-ethenyl-7-methylidene-3-propan-2-yl-4H-1,3-diazepin-2-yl)-N-methylpent-3-en-2-imine.

Molecular Properties

Compound Name(E)-4-(5-ethenyl-7-methylidene-3-propan-2-yl-4H-1,3-diazepin-2-yl)-N-methylpent-3-en-2-imine
PubChem CID170054775
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name(E)-4-(5-ethenyl-7-methylidene-3-propan-2-yl-4H-1,3-diazepin-2-yl)-N-methylpent-3-en-2-imine
SMILESC=CC1=CC(=C)N=C(/C(C)=C/C(C)=N/C)N(C(C)C)C1
InChIInChI=1S/C17H25N3/c1-8-16-10-15(6)19-17(20(11-16)12(2)3)13(4)9-14(5)18-7/h8-10,12H,1,6,11H2,2-5,7H3/b13-9+,18-14+
InChIKeyPUZVYZCCPDAKIC-KCJXZIGISA-N
XLogP3.77
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-ethenyl-7-methylidene-3-propan-2-yl-4H-1,3-diazepin-2-yl)-N-methylpent-3-en-2-imine?
The IUPAC name of (E)-4-(5-ethenyl-7-methylidene-3-propan-2-yl-4H-1,3-diazepin-2-yl)-N-methylpent-3-en-2-imine (CID 170054775) is (E)-4-(5-ethenyl-7-methylidene-3-propan-2-yl-4H-1,3-diazepin-2-yl)-N-methylpent-3-en-2-imine.
What is the SMILES notation for (E)-4-(5-ethenyl-7-methylidene-3-propan-2-yl-4H-1,3-diazepin-2-yl)-N-methylpent-3-en-2-imine?
The canonical SMILES for (E)-4-(5-ethenyl-7-methylidene-3-propan-2-yl-4H-1,3-diazepin-2-yl)-N-methylpent-3-en-2-imine is C=CC1=CC(=C)N=C(/C(C)=C/C(C)=N/C)N(C(C)C)C1.
What is the InChIKey of (E)-4-(5-ethenyl-7-methylidene-3-propan-2-yl-4H-1,3-diazepin-2-yl)-N-methylpent-3-en-2-imine?
The InChIKey is PUZVYZCCPDAKIC-KCJXZIGISA-N. The full InChI is InChI=1S/C17H25N3/c1-8-16-10-15(6)19-17(20(11-16)12(2)3)13(4)9-14(5)18-7/h8-10,12H,1,6,11H2,2-5,7H3/b13-9+,18-14+.
What are the key properties of (E)-4-(5-ethenyl-7-methylidene-3-propan-2-yl-4H-1,3-diazepin-2-yl)-N-methylpent-3-en-2-imine?
(E)-4-(5-ethenyl-7-methylidene-3-propan-2-yl-4H-1,3-diazepin-2-yl)-N-methylpent-3-en-2-imine has a molecular weight of 271.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-ethenyl-7-methylidene-3-propan-2-yl-4H-1,3-diazepin-2-yl)-N-methylpent-3-en-2-imine is sourced from PubChem (CID 170054775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).