1-hexan-2-yl-3-methyl-3-phenyl-1,4-diazepane

C18H30N2 — CID 64950353

IUPAC1-hexan-2-yl-3-methyl-3-phenyl-1,4-diazepane
SMILESCCCCC(C)N1CCCNC(C)(c2ccccc2)C1
InChIInChI=1S/C18H30N2/c1-4-5-10-16(2)20-14-9-13-19-18(3,15-20)17-11-7-6-8-12-17/h6-8,11-12,16,19H,4-5,9-10,13-15H2,1-3H3
InChIKeyKYOYAOVVLPPPPA-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.78
Rot. Bonds5

About 1-hexan-2-yl-3-methyl-3-phenyl-1,4-diazepane

1-hexan-2-yl-3-methyl-3-phenyl-1,4-diazepane (PubChem CID 64950353) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-hexan-2-yl-3-methyl-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-hexan-2-yl-3-methyl-3-phenyl-1,4-diazepane
PubChem CID64950353
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name1-hexan-2-yl-3-methyl-3-phenyl-1,4-diazepane
SMILESCCCCC(C)N1CCCNC(C)(c2ccccc2)C1
InChIInChI=1S/C18H30N2/c1-4-5-10-16(2)20-14-9-13-19-18(3,15-20)17-11-7-6-8-12-17/h6-8,11-12,16,19H,4-5,9-10,13-15H2,1-3H3
InChIKeyKYOYAOVVLPPPPA-UHFFFAOYSA-N
XLogP3.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,3-dimethylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane
CID 104830168
3-methyl-1-(4-methylpentan-2-yl)-3-phenylpiperazine
CID 64926626
1-(1-methoxy-3-methylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane
CID 65053659
3,3-dimethyl-1-octan-2-yl-1,4-diazepane
CID 64943236
2-[1-(3-methyl-3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole
CID 64949643
3-methyl-1-(3-methylpentan-2-yl)-3-phenylpiperazine
CID 64924140
3-methyl-1-(2-methylpentan-3-yl)-3-phenylpiperazine
CID 64925120
11-hexan-2-yl-7,11-diazaspiro[5.6]dodecane
CID 64949563
3-methyl-3-phenyl-1-(1-phenylethyl)piperazine
CID 64926177
3-methyl-1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane
CID 64944879
1-heptyl-3-methyl-3-phenylpiperazine
CID 64831697
3-methyl-1-(4-methylpentyl)-3-phenylpiperazine
CID 64952596

Frequently Asked Questions

What is the IUPAC name of 1-hexan-2-yl-3-methyl-3-phenyl-1,4-diazepane?
The IUPAC name of 1-hexan-2-yl-3-methyl-3-phenyl-1,4-diazepane (CID 64950353) is 1-hexan-2-yl-3-methyl-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-hexan-2-yl-3-methyl-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-hexan-2-yl-3-methyl-3-phenyl-1,4-diazepane is CCCCC(C)N1CCCNC(C)(c2ccccc2)C1.
What is the InChIKey of 1-hexan-2-yl-3-methyl-3-phenyl-1,4-diazepane?
The InChIKey is KYOYAOVVLPPPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-4-5-10-16(2)20-14-9-13-19-18(3,15-20)17-11-7-6-8-12-17/h6-8,11-12,16,19H,4-5,9-10,13-15H2,1-3H3.
What are the key properties of 1-hexan-2-yl-3-methyl-3-phenyl-1,4-diazepane?
1-hexan-2-yl-3-methyl-3-phenyl-1,4-diazepane has a molecular weight of 274.45 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-2-yl-3-methyl-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64950353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).