5-methyl-7-(9-methyl-4-methylidenedodec-10-enyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine

C20H36N2 — CID 123598624

IUPAC5-methyl-7-(9-methyl-4-methylidenedodec-10-enyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESC=C(CCCCC(C)C=CC)CCCC1CC(C)CN=CN1
InChIInChI=1S/C20H36N2/c1-5-9-17(2)10-6-7-11-18(3)12-8-13-20-14-19(4)15-21-16-22-20/h5,9,16-17,19-20H,3,6-8,10-15H2,1-2,4H3,(H,21,22)
InChIKeyOEMWZMZDBKQXFJ-UHFFFAOYSA-N
MW304.52 g/mol
LogP5.51
Rot. Bonds10

About 5-methyl-7-(9-methyl-4-methylidenedodec-10-enyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine

5-methyl-7-(9-methyl-4-methylidenedodec-10-enyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine (PubChem CID 123598624) has the molecular formula C20H36N2 and a molecular weight of 304.52 g/mol. Its IUPAC name is 5-methyl-7-(9-methyl-4-methylidenedodec-10-enyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine.

Molecular Properties

Compound Name5-methyl-7-(9-methyl-4-methylidenedodec-10-enyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
PubChem CID123598624
Molecular FormulaC20H36N2
Molecular Weight304.52 g/mol
Exact Mass304.29
IUPAC Name5-methyl-7-(9-methyl-4-methylidenedodec-10-enyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESC=C(CCCCC(C)C=CC)CCCC1CC(C)CN=CN1
InChIInChI=1S/C20H36N2/c1-5-9-17(2)10-6-7-11-18(3)12-8-13-20-14-19(4)15-21-16-22-20/h5,9,16-17,19-20H,3,6-8,10-15H2,1-2,4H3,(H,21,22)
InChIKeyOEMWZMZDBKQXFJ-UHFFFAOYSA-N
XLogP5.51
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methyl-7-(9-methyl-4-methylidenedodec-10-enyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine with MolForge

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

Launch Full Analysis

Related Compounds

5-[(4-methylcyclohex-2-en-1-yl)methyl]-4,5-dihydro-1H-imidazole
CID 66658868
5-[(3-methylcyclohex-2-en-1-yl)methyl]-4,5-dihydro-1H-imidazole
CID 68014673
10-Methyl-5-propan-2-yl-7,9-diazabicyclo[4.3.1]deca-2,4,7-triene
CID 91183552
N-(1-amino-2,6-dimethyl-5-methylideneoctyl)-N'-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]methanimidamide
CID 124112862
Ethane;6-[(3-ethylcyclohex-2-en-1-yl)methyl]-1,4,5,6-tetrahydropyrimidine
CID 142171926
heptane;methane;N'-methyl-N-[(Z)-8-methylnon-2-en-3-yl]methanimidamide
CID 143961640
Chromium(2+);10-cyclodec-2-en-1-yl-1,4,5,6,7,8,9,10-octahydro-1,3,7-triazecine;bis(diethylazanide)
CID 173268152
N,7,11-trimethyl-13-(methylideneamino)-6-propyltridec-7-en-5-amine
CID 173690439
N'-ethyl-N-(2,6,6-trimethylcyclonon-2-en-1-yl)methanimidamide
CID 173697620
1-[2-(Cyclohexen-1-yl)ethyl]-2-(3,7-dimethyloctyl)guanidine
CID 11727625
3-[(Z)-3-methylnonadec-10-en-4-yl]-4,5-dihydro-1H-imidazol-3-ium
CID 87786081
1-(6-methylheptan-2-yl)-2-[(E)-pent-3-enyl]guanidine
CID 111813696

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(9-methyl-4-methylidenedodec-10-enyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The IUPAC name of 5-methyl-7-(9-methyl-4-methylidenedodec-10-enyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine (CID 123598624) is 5-methyl-7-(9-methyl-4-methylidenedodec-10-enyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine.
What is the SMILES notation for 5-methyl-7-(9-methyl-4-methylidenedodec-10-enyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The canonical SMILES for 5-methyl-7-(9-methyl-4-methylidenedodec-10-enyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine is C=C(CCCCC(C)C=CC)CCCC1CC(C)CN=CN1.
What is the InChIKey of 5-methyl-7-(9-methyl-4-methylidenedodec-10-enyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The InChIKey is OEMWZMZDBKQXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2/c1-5-9-17(2)10-6-7-11-18(3)12-8-13-20-14-19(4)15-21-16-22-20/h5,9,16-17,19-20H,3,6-8,10-15H2,1-2,4H3,(H,21,22).
What are the key properties of 5-methyl-7-(9-methyl-4-methylidenedodec-10-enyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
5-methyl-7-(9-methyl-4-methylidenedodec-10-enyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine has a molecular weight of 304.52 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(9-methyl-4-methylidenedodec-10-enyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine is sourced from PubChem (CID 123598624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).