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

C16H32N2 — CID 64943533

IUPAC3-butan-2-yl-1-(3-methylcyclohexyl)-1,4-diazepane
SMILESCCC(C)C1CN(C2CCCC(C)C2)CCCN1
InChIInChI=1S/C16H32N2/c1-4-14(3)16-12-18(10-6-9-17-16)15-8-5-7-13(2)11-15/h13-17H,4-12H2,1-3H3
InChIKeyHKTUJRAEVCBXAX-UHFFFAOYSA-N
MW252.45 g/mol
LogP3.28
Rot. Bonds3

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

3-butan-2-yl-1-(3-methylcyclohexyl)-1,4-diazepane (PubChem CID 64943533) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 3-butan-2-yl-1-(3-methylcyclohexyl)-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(3-methylcyclohexyl)-1,4-diazepane
PubChem CID64943533
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name3-butan-2-yl-1-(3-methylcyclohexyl)-1,4-diazepane
SMILESCCC(C)C1CN(C2CCCC(C)C2)CCCN1
InChIInChI=1S/C16H32N2/c1-4-14(3)16-12-18(10-6-9-17-16)15-8-5-7-13(2)11-15/h13-17H,4-12H2,1-3H3
InChIKeyHKTUJRAEVCBXAX-UHFFFAOYSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(3-methylcyclohexyl)-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(3-methylcyclohexyl)-1,4-diazepane (CID 64943533) is 3-butan-2-yl-1-(3-methylcyclohexyl)-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(3-methylcyclohexyl)-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(3-methylcyclohexyl)-1,4-diazepane is CCC(C)C1CN(C2CCCC(C)C2)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-(3-methylcyclohexyl)-1,4-diazepane?
The InChIKey is HKTUJRAEVCBXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2/c1-4-14(3)16-12-18(10-6-9-17-16)15-8-5-7-13(2)11-15/h13-17H,4-12H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-(3-methylcyclohexyl)-1,4-diazepane?
3-butan-2-yl-1-(3-methylcyclohexyl)-1,4-diazepane has a molecular weight of 252.45 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(3-methylcyclohexyl)-1,4-diazepane is sourced from PubChem (CID 64943533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).