3-benzyl-1-(3-methylcyclohexyl)-1,4-diazepane

C19H30N2 — CID 64943337

IUPAC3-benzyl-1-(3-methylcyclohexyl)-1,4-diazepane
SMILESCC1CCCC(N2CCCNC(Cc3ccccc3)C2)C1
InChIInChI=1S/C19H30N2/c1-16-7-5-10-19(13-16)21-12-6-11-20-18(15-21)14-17-8-3-2-4-9-17/h2-4,8-9,16,18-20H,5-7,10-15H2,1H3
InChIKeyAXTZPBOTFVQPIE-UHFFFAOYSA-N
MW286.46 g/mol
LogP3.47
Rot. Bonds3

About 3-benzyl-1-(3-methylcyclohexyl)-1,4-diazepane

3-benzyl-1-(3-methylcyclohexyl)-1,4-diazepane (PubChem CID 64943337) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 3-benzyl-1-(3-methylcyclohexyl)-1,4-diazepane.

Molecular Properties

Compound Name3-benzyl-1-(3-methylcyclohexyl)-1,4-diazepane
PubChem CID64943337
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name3-benzyl-1-(3-methylcyclohexyl)-1,4-diazepane
SMILESCC1CCCC(N2CCCNC(Cc3ccccc3)C2)C1
InChIInChI=1S/C19H30N2/c1-16-7-5-10-19(13-16)21-12-6-11-20-18(15-21)14-17-8-3-2-4-9-17/h2-4,8-9,16,18-20H,5-7,10-15H2,1H3
InChIKeyAXTZPBOTFVQPIE-UHFFFAOYSA-N
XLogP3.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-1-(2-methylcyclopropyl)-1,4-diazepane
CID 64949769
3-benzyl-1-cyclooctylpiperazine
CID 64924383
3-benzyl-1-(3,4-dimethylcyclohexyl)piperazine
CID 64952857
3-(3-benzyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide
CID 64944072
3-benzyl-1-cyclopropylpiperazine
CID 52992061
3-benzyl-1-(2-methylcyclopropyl)piperazine
CID 64952571
3-benzyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,4-diazepane
CID 80725354
(4-benzylpiperidin-1-yl)-[(3R)-1-[(1R,3R)-3-methylcyclohexyl]piperidin-3-yl]methanone
CID 29056396
(4-benzylpiperidin-1-yl)-[(3R)-1-[(1S,3S)-3-methylcyclohexyl]piperidin-3-yl]methanone
CID 29056402
3-benzyl-1-(3-ethylpentan-3-yl)-1,4-diazepane
CID 65043688
3-benzyl-1-cyclopentyl-7-methyl-1,4-diazepane
CID 82936014
1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 784492

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(3-methylcyclohexyl)-1,4-diazepane?
The IUPAC name of 3-benzyl-1-(3-methylcyclohexyl)-1,4-diazepane (CID 64943337) is 3-benzyl-1-(3-methylcyclohexyl)-1,4-diazepane.
What is the SMILES notation for 3-benzyl-1-(3-methylcyclohexyl)-1,4-diazepane?
The canonical SMILES for 3-benzyl-1-(3-methylcyclohexyl)-1,4-diazepane is CC1CCCC(N2CCCNC(Cc3ccccc3)C2)C1.
What is the InChIKey of 3-benzyl-1-(3-methylcyclohexyl)-1,4-diazepane?
The InChIKey is AXTZPBOTFVQPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2/c1-16-7-5-10-19(13-16)21-12-6-11-20-18(15-21)14-17-8-3-2-4-9-17/h2-4,8-9,16,18-20H,5-7,10-15H2,1H3.
What are the key properties of 3-benzyl-1-(3-methylcyclohexyl)-1,4-diazepane?
3-benzyl-1-(3-methylcyclohexyl)-1,4-diazepane has a molecular weight of 286.46 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(3-methylcyclohexyl)-1,4-diazepane is sourced from PubChem (CID 64943337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).