3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane

C17H35N3 — CID 114516811

IUPAC3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane
SMILESCN1CCC(CCN2CCCNC(C(C)(C)C)C2)CC1
InChIInChI=1S/C17H35N3/c1-17(2,3)16-14-20(10-5-9-18-16)13-8-15-6-11-19(4)12-7-15/h15-16,18H,5-14H2,1-4H3
InChIKeyQHRHIVXOHJWEIW-UHFFFAOYSA-N
MW281.49 g/mol
LogP2.43
Rot. Bonds3

About 3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane

3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane (PubChem CID 114516811) has the molecular formula C17H35N3 and a molecular weight of 281.49 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane
PubChem CID114516811
Molecular FormulaC17H35N3
Molecular Weight281.49 g/mol
Exact Mass281.28
IUPAC Name3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane
SMILESCN1CCC(CCN2CCCNC(C(C)(C)C)C2)CC1
InChIInChI=1S/C17H35N3/c1-17(2,3)16-14-20(10-5-9-18-16)13-8-15-6-11-19(4)12-7-15/h15-16,18H,5-14H2,1-4H3
InChIKeyQHRHIVXOHJWEIW-UHFFFAOYSA-N
XLogP2.43
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.49
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane
CID 64948735
3-tert-butyl-1-[2-(3-methylcyclohexyl)ethyl]piperazine
CID 64952439
3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane
CID 106733350
3-tert-butyl-1-[2-(oxolan-3-yl)ethyl]piperazine
CID 114129863
3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide
CID 64949167
3-tert-butyl-1-(2,2,3-trimethylbutyl)-1,4-diazepane
CID 114102135
3-tert-butyl-1-[(1-methylcyclopentyl)methyl]-1,4-diazepane
CID 64951197
3-tert-butyl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane
CID 114188274
1-methyl-4-[2-(1-methylpiperidin-4-yl)ethyl]piperazine
CID 21129707
N-cyclopropyl-1-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-3-amine
CID 114516764
3-ethyl-1-[2-(4-methylcyclohexyl)ethyl]-1,4-diazepane
CID 64949634
3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane
CID 114516842

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane (CID 114516811) is 3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane is CN1CCC(CCN2CCCNC(C(C)(C)C)C2)CC1.
What is the InChIKey of 3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane?
The InChIKey is QHRHIVXOHJWEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3/c1-17(2,3)16-14-20(10-5-9-18-16)13-8-15-6-11-19(4)12-7-15/h15-16,18H,5-14H2,1-4H3.
What are the key properties of 3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane?
3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane has a molecular weight of 281.49 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane is sourced from PubChem (CID 114516811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).