3-ethyl-1-[2-(4-methylcyclohexyl)ethyl]-1,4-diazepane

C16H32N2 — CID 64949634

IUPAC3-ethyl-1-[2-(4-methylcyclohexyl)ethyl]-1,4-diazepane
SMILESCCC1CN(CCC2CCC(C)CC2)CCCN1
InChIInChI=1S/C16H32N2/c1-3-16-13-18(11-4-10-17-16)12-9-15-7-5-14(2)6-8-15/h14-17H,3-13H2,1-2H3
InChIKeyYHFMNUCAIIUAMN-UHFFFAOYSA-N
MW252.45 g/mol
LogP3.28
Rot. Bonds4

About 3-ethyl-1-[2-(4-methylcyclohexyl)ethyl]-1,4-diazepane

3-ethyl-1-[2-(4-methylcyclohexyl)ethyl]-1,4-diazepane (PubChem CID 64949634) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 3-ethyl-1-[2-(4-methylcyclohexyl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-[2-(4-methylcyclohexyl)ethyl]-1,4-diazepane
PubChem CID64949634
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name3-ethyl-1-[2-(4-methylcyclohexyl)ethyl]-1,4-diazepane
SMILESCCC1CN(CCC2CCC(C)CC2)CCCN1
InChIInChI=1S/C16H32N2/c1-3-16-13-18(11-4-10-17-16)12-9-15-7-5-14(2)6-8-15/h14-17H,3-13H2,1-2H3
InChIKeyYHFMNUCAIIUAMN-UHFFFAOYSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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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Related Compounds

1-(cyclopropylmethyl)-3-ethyl-1,4-diazepane
CID 64872296
3-ethyl-1-pentyl-1,4-diazepane
CID 64869528
3-ethyl-1-octyl-1,4-diazepane
CID 64871697
3-ethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
CID 64870707
1-(cyclobutylmethyl)-3-ethyl-1,4-diazepane
CID 64942557
1,3-dipropyl-1,4-diazepane
CID 64870092
3-ethyl-1-methyl-1,4-diazepane;dihydrochloride
CID 91647799
3-ethyl-1-(2-piperidin-2-ylethyl)piperidine
CID 43584590
3-ethyl-1-(4-methylcycloheptyl)-1,4-diazepane
CID 114102096
3-ethyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane
CID 64871501
3-methyl-1-[(4-methylcyclohexyl)methyl]-1,4-diazepane
CID 64951574
4-methyl-1-[2-(4-methylcyclohexyl)ethyl]piperidine
CID 129059218

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-(4-methylcyclohexyl)ethyl]-1,4-diazepane?
The IUPAC name of 3-ethyl-1-[2-(4-methylcyclohexyl)ethyl]-1,4-diazepane (CID 64949634) is 3-ethyl-1-[2-(4-methylcyclohexyl)ethyl]-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-[2-(4-methylcyclohexyl)ethyl]-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-[2-(4-methylcyclohexyl)ethyl]-1,4-diazepane is CCC1CN(CCC2CCC(C)CC2)CCCN1.
What is the InChIKey of 3-ethyl-1-[2-(4-methylcyclohexyl)ethyl]-1,4-diazepane?
The InChIKey is YHFMNUCAIIUAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2/c1-3-16-13-18(11-4-10-17-16)12-9-15-7-5-14(2)6-8-15/h14-17H,3-13H2,1-2H3.
What are the key properties of 3-ethyl-1-[2-(4-methylcyclohexyl)ethyl]-1,4-diazepane?
3-ethyl-1-[2-(4-methylcyclohexyl)ethyl]-1,4-diazepane has a molecular weight of 252.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-(4-methylcyclohexyl)ethyl]-1,4-diazepane is sourced from PubChem (CID 64949634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).