3-butan-2-yl-1-(3-methoxycyclohexyl)-1,4-diazepane

C16H32N2O — CID 64858248

IUPAC3-butan-2-yl-1-(3-methoxycyclohexyl)-1,4-diazepane
SMILESCCC(C)C1CN(C2CCCC(OC)C2)CCCN1
InChIInChI=1S/C16H32N2O/c1-4-13(2)16-12-18(10-6-9-17-16)14-7-5-8-15(11-14)19-3/h13-17H,4-12H2,1-3H3
InChIKeyKZFBXWQCCWFEMK-UHFFFAOYSA-N
MW268.44 g/mol
LogP2.65
Rot. Bonds4

About 3-butan-2-yl-1-(3-methoxycyclohexyl)-1,4-diazepane

3-butan-2-yl-1-(3-methoxycyclohexyl)-1,4-diazepane (PubChem CID 64858248) has the molecular formula C16H32N2O and a molecular weight of 268.44 g/mol. Its IUPAC name is 3-butan-2-yl-1-(3-methoxycyclohexyl)-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(3-methoxycyclohexyl)-1,4-diazepane
PubChem CID64858248
Molecular FormulaC16H32N2O
Molecular Weight268.44 g/mol
Exact Mass268.25
IUPAC Name3-butan-2-yl-1-(3-methoxycyclohexyl)-1,4-diazepane
SMILESCCC(C)C1CN(C2CCCC(OC)C2)CCCN1
InChIInChI=1S/C16H32N2O/c1-4-13(2)16-12-18(10-6-9-17-16)14-7-5-8-15(11-14)19-3/h13-17H,4-12H2,1-3H3
InChIKeyKZFBXWQCCWFEMK-UHFFFAOYSA-N
XLogP2.65
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butan-2-yl-1-(3-methylcyclohexyl)-1,4-diazepane
CID 64943533
1-(3-methoxycyclohexyl)-3-propan-2-ylpiperazine
CID 64833612
3-butan-2-yl-1-(oxolan-3-yl)-1,4-diazepane
CID 64858241
3-butan-2-yl-1-(2-methyloxan-4-yl)piperazine
CID 114109431
3-butan-2-yl-1-(3-methylpentan-2-yl)-1,4-diazepane
CID 64943810
3-butan-2-yl-1-(2-methylcyclopentyl)piperazine
CID 64952202
3-butan-2-yl-1-(3-ethoxypropyl)-1,4-diazepane
CID 64944486
3-butan-2-yl-1-(2-phenylcyclopropyl)-1,4-diazepane
CID 64950135
(3R)-1-(3-methoxycyclohexyl)pyrrolidin-3-ol
CID 66291270
3-butan-2-yl-1-(1-propylpiperidin-4-yl)piperazine
CID 64924764
ethyl (3R)-1-(3-methoxycyclohexyl)piperidine-3-carboxylate
CID 113331181
1-(azetidin-3-yl)-4-(3-methoxycyclohexyl)piperazine
CID 66201031

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(3-methoxycyclohexyl)-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(3-methoxycyclohexyl)-1,4-diazepane (CID 64858248) is 3-butan-2-yl-1-(3-methoxycyclohexyl)-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(3-methoxycyclohexyl)-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(3-methoxycyclohexyl)-1,4-diazepane is CCC(C)C1CN(C2CCCC(OC)C2)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-(3-methoxycyclohexyl)-1,4-diazepane?
The InChIKey is KZFBXWQCCWFEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O/c1-4-13(2)16-12-18(10-6-9-17-16)14-7-5-8-15(11-14)19-3/h13-17H,4-12H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-(3-methoxycyclohexyl)-1,4-diazepane?
3-butan-2-yl-1-(3-methoxycyclohexyl)-1,4-diazepane has a molecular weight of 268.44 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(3-methoxycyclohexyl)-1,4-diazepane is sourced from PubChem (CID 64858248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).