1-[(1-methylcyclohexyl)methyl]-3-propyl-1,4-diazepane

C16H32N2 — CID 114095161

IUPAC1-[(1-methylcyclohexyl)methyl]-3-propyl-1,4-diazepane
SMILESCCCC1CN(CC2(C)CCCCC2)CCCN1
InChIInChI=1S/C16H32N2/c1-3-8-15-13-18(12-7-11-17-15)14-16(2)9-5-4-6-10-16/h15,17H,3-14H2,1-2H3
InChIKeySQGROJPVWBXYKX-UHFFFAOYSA-N
MW252.45 g/mol
LogP3.42
Rot. Bonds4

About 1-[(1-methylcyclohexyl)methyl]-3-propyl-1,4-diazepane

1-[(1-methylcyclohexyl)methyl]-3-propyl-1,4-diazepane (PubChem CID 114095161) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 1-[(1-methylcyclohexyl)methyl]-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(1-methylcyclohexyl)methyl]-3-propyl-1,4-diazepane
PubChem CID114095161
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name1-[(1-methylcyclohexyl)methyl]-3-propyl-1,4-diazepane
SMILESCCCC1CN(CC2(C)CCCCC2)CCCN1
InChIInChI=1S/C16H32N2/c1-3-8-15-13-18(12-7-11-17-15)14-16(2)9-5-4-6-10-16/h15,17H,3-14H2,1-2H3
InChIKeySQGROJPVWBXYKX-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-dipropyl-1,4-diazepane
CID 64870092
3-tert-butyl-1-[(1-methylcyclopentyl)methyl]-1,4-diazepane
CID 64951197
2-methyl-1-[(1-methylcyclopentyl)methyl]-5-propylpiperazine
CID 64942183
1-[(1-ethylpiperidin-4-yl)methyl]-3-propyl-1,4-diazepane
CID 64949336
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-propyl-1,4-diazepane
CID 64951002
3-propyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane
CID 64869300
1-(2-propan-2-ylsulfonylethyl)-3-propyl-1,4-diazepane
CID 106733340
1-[(4-tert-butylphenyl)methyl]-3-propyl-1,4-diazepane
CID 64872270
4-methyl-2-[(3-propyl-1,4-diazepan-1-yl)methyl]morpholine
CID 79076925
1-(2,2-difluoro-2-phenylethyl)-3-propyl-1,4-diazepane
CID 116790823
5-methyl-3-[(3-propyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole
CID 64950331
3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 64872070

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylcyclohexyl)methyl]-3-propyl-1,4-diazepane?
The IUPAC name of 1-[(1-methylcyclohexyl)methyl]-3-propyl-1,4-diazepane (CID 114095161) is 1-[(1-methylcyclohexyl)methyl]-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-[(1-methylcyclohexyl)methyl]-3-propyl-1,4-diazepane?
The canonical SMILES for 1-[(1-methylcyclohexyl)methyl]-3-propyl-1,4-diazepane is CCCC1CN(CC2(C)CCCCC2)CCCN1.
What is the InChIKey of 1-[(1-methylcyclohexyl)methyl]-3-propyl-1,4-diazepane?
The InChIKey is SQGROJPVWBXYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2/c1-3-8-15-13-18(12-7-11-17-15)14-16(2)9-5-4-6-10-16/h15,17H,3-14H2,1-2H3.
What are the key properties of 1-[(1-methylcyclohexyl)methyl]-3-propyl-1,4-diazepane?
1-[(1-methylcyclohexyl)methyl]-3-propyl-1,4-diazepane has a molecular weight of 252.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylcyclohexyl)methyl]-3-propyl-1,4-diazepane is sourced from PubChem (CID 114095161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).