3-methyl-N-[2-methyl-1-[(7Z)-8-propan-2-yl-5,6-dihydro-4H-diazocin-3-ylidene]propyl]butan-2-imine

C18H31N3 — CID 174011031

IUPAC3-methyl-N-[2-methyl-1-[(7Z)-8-propan-2-yl-5,6-dihydro-4H-diazocin-3-ylidene]propyl]butan-2-imine
SMILESC/C(=N\C(=C1CCC/C=C(C(C)C)\N=N/1)C(C)C)C(C)C
InChIInChI=1S/C18H31N3/c1-12(2)15(7)19-18(14(5)6)17-11-9-8-10-16(13(3)4)20-21-17/h10,12-14H,8-9,11H2,1-7H3/b16-10-,18-17?,19-15+,21-20-
InChIKeyYGSCYRMTSDLTLY-RVXYFWGSSA-N
MW289.47 g/mol
LogP6.15
Rot. Bonds4

About 3-methyl-N-[2-methyl-1-[(7Z)-8-propan-2-yl-5,6-dihydro-4H-diazocin-3-ylidene]propyl]butan-2-imine

3-methyl-N-[2-methyl-1-[(7Z)-8-propan-2-yl-5,6-dihydro-4H-diazocin-3-ylidene]propyl]butan-2-imine (PubChem CID 174011031) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 3-methyl-N-[2-methyl-1-[(7Z)-8-propan-2-yl-5,6-dihydro-4H-diazocin-3-ylidene]propyl]butan-2-imine.

Molecular Properties

Compound Name3-methyl-N-[2-methyl-1-[(7Z)-8-propan-2-yl-5,6-dihydro-4H-diazocin-3-ylidene]propyl]butan-2-imine
PubChem CID174011031
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name3-methyl-N-[2-methyl-1-[(7Z)-8-propan-2-yl-5,6-dihydro-4H-diazocin-3-ylidene]propyl]butan-2-imine
SMILESC/C(=N\C(=C1CCC/C=C(C(C)C)\N=N/1)C(C)C)C(C)C
InChIInChI=1S/C18H31N3/c1-12(2)15(7)19-18(14(5)6)17-11-9-8-10-16(13(3)4)20-21-17/h10,12-14H,8-9,11H2,1-7H3/b16-10-,18-17?,19-15+,21-20-
InChIKeyYGSCYRMTSDLTLY-RVXYFWGSSA-N
XLogP6.15
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.47
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-N-[2-methyl-1-[(7Z)-8-propan-2-yl-5,6-dihydro-4H-diazocin-3-ylidene]propyl]butan-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-methyl-1-[(7Z)-8-propan-2-yl-5,6-dihydro-4H-diazocin-3-ylidene]propyl]butan-2-imine?
The IUPAC name of 3-methyl-N-[2-methyl-1-[(7Z)-8-propan-2-yl-5,6-dihydro-4H-diazocin-3-ylidene]propyl]butan-2-imine (CID 174011031) is 3-methyl-N-[2-methyl-1-[(7Z)-8-propan-2-yl-5,6-dihydro-4H-diazocin-3-ylidene]propyl]butan-2-imine.
What is the SMILES notation for 3-methyl-N-[2-methyl-1-[(7Z)-8-propan-2-yl-5,6-dihydro-4H-diazocin-3-ylidene]propyl]butan-2-imine?
The canonical SMILES for 3-methyl-N-[2-methyl-1-[(7Z)-8-propan-2-yl-5,6-dihydro-4H-diazocin-3-ylidene]propyl]butan-2-imine is C/C(=N\C(=C1CCC/C=C(C(C)C)\N=N/1)C(C)C)C(C)C.
What is the InChIKey of 3-methyl-N-[2-methyl-1-[(7Z)-8-propan-2-yl-5,6-dihydro-4H-diazocin-3-ylidene]propyl]butan-2-imine?
The InChIKey is YGSCYRMTSDLTLY-RVXYFWGSSA-N. The full InChI is InChI=1S/C18H31N3/c1-12(2)15(7)19-18(14(5)6)17-11-9-8-10-16(13(3)4)20-21-17/h10,12-14H,8-9,11H2,1-7H3/b16-10-,18-17?,19-15+,21-20-.
What are the key properties of 3-methyl-N-[2-methyl-1-[(7Z)-8-propan-2-yl-5,6-dihydro-4H-diazocin-3-ylidene]propyl]butan-2-imine?
3-methyl-N-[2-methyl-1-[(7Z)-8-propan-2-yl-5,6-dihydro-4H-diazocin-3-ylidene]propyl]butan-2-imine has a molecular weight of 289.47 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-methyl-1-[(7Z)-8-propan-2-yl-5,6-dihydro-4H-diazocin-3-ylidene]propyl]butan-2-imine is sourced from PubChem (CID 174011031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).