1-(6-hexyl-5-methyl-2H-pyridin-1-yl)-4-methyl-1,4-diazepane

C18H33N3 — CID 91215272

IUPAC1-(6-hexyl-5-methyl-2H-pyridin-1-yl)-4-methyl-1,4-diazepane
SMILESCCCCCCC1=C(C)C=CCN1N1CCCN(C)CC1
InChIInChI=1S/C18H33N3/c1-4-5-6-7-11-18-17(2)10-8-14-21(18)20-13-9-12-19(3)15-16-20/h8,10H,4-7,9,11-16H2,1-3H3
InChIKeyZTIIEZAVSMECMN-UHFFFAOYSA-N
MW291.48 g/mol
LogP3.66
Rot. Bonds6

About 1-(6-hexyl-5-methyl-2H-pyridin-1-yl)-4-methyl-1,4-diazepane

1-(6-hexyl-5-methyl-2H-pyridin-1-yl)-4-methyl-1,4-diazepane (PubChem CID 91215272) has the molecular formula C18H33N3 and a molecular weight of 291.48 g/mol. Its IUPAC name is 1-(6-hexyl-5-methyl-2H-pyridin-1-yl)-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(6-hexyl-5-methyl-2H-pyridin-1-yl)-4-methyl-1,4-diazepane
PubChem CID91215272
Molecular FormulaC18H33N3
Molecular Weight291.48 g/mol
Exact Mass291.27
IUPAC Name1-(6-hexyl-5-methyl-2H-pyridin-1-yl)-4-methyl-1,4-diazepane
SMILESCCCCCCC1=C(C)C=CCN1N1CCCN(C)CC1
InChIInChI=1S/C18H33N3/c1-4-5-6-7-11-18-17(2)10-8-14-21(18)20-13-9-12-19(3)15-16-20/h8,10H,4-7,9,11-16H2,1-3H3
InChIKeyZTIIEZAVSMECMN-UHFFFAOYSA-N
XLogP3.66
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-hexyl-5-methyl-2H-pyridin-1-yl)-N,N-dimethylazetidin-3-amine
CID 90845625
1-(6-hexyl-5-methyl-2H-pyridin-1-yl)-4-methylpiperazine
CID 90942197
1-[(2Z)-6-(cyclohepten-1-yl)octa-2,4,5,7-tetraen-4-yl]-4-pentylpiperazine
CID 143071724
1-[2-[(1E)-cycloocten-1-yl]cyclohepta-1,3,6-trien-1-yl]-4-pentylpiperazine
CID 143071761
6-[(Z)-but-2-en-2-yl]-7-ethenyl-2-methyl-3,4,8,9,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine
CID 167220023

Frequently Asked Questions

What is the IUPAC name of 1-(6-hexyl-5-methyl-2H-pyridin-1-yl)-4-methyl-1,4-diazepane?
The IUPAC name of 1-(6-hexyl-5-methyl-2H-pyridin-1-yl)-4-methyl-1,4-diazepane (CID 91215272) is 1-(6-hexyl-5-methyl-2H-pyridin-1-yl)-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-(6-hexyl-5-methyl-2H-pyridin-1-yl)-4-methyl-1,4-diazepane?
The canonical SMILES for 1-(6-hexyl-5-methyl-2H-pyridin-1-yl)-4-methyl-1,4-diazepane is CCCCCCC1=C(C)C=CCN1N1CCCN(C)CC1.
What is the InChIKey of 1-(6-hexyl-5-methyl-2H-pyridin-1-yl)-4-methyl-1,4-diazepane?
The InChIKey is ZTIIEZAVSMECMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3/c1-4-5-6-7-11-18-17(2)10-8-14-21(18)20-13-9-12-19(3)15-16-20/h8,10H,4-7,9,11-16H2,1-3H3.
What are the key properties of 1-(6-hexyl-5-methyl-2H-pyridin-1-yl)-4-methyl-1,4-diazepane?
1-(6-hexyl-5-methyl-2H-pyridin-1-yl)-4-methyl-1,4-diazepane has a molecular weight of 291.48 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hexyl-5-methyl-2H-pyridin-1-yl)-4-methyl-1,4-diazepane is sourced from PubChem (CID 91215272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).