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

C16H33N3 — CID 64948735

IUPAC3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane
SMILESCN1CCC(CN2CCCNC(C(C)(C)C)C2)CC1
InChIInChI=1S/C16H33N3/c1-16(2,3)15-13-19(9-5-8-17-15)12-14-6-10-18(4)11-7-14/h14-15,17H,5-13H2,1-4H3
InChIKeyPNEONAYHTSYYAM-UHFFFAOYSA-N
MW267.46 g/mol
LogP2.04
Rot. Bonds2

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

3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane (PubChem CID 64948735) has the molecular formula C16H33N3 and a molecular weight of 267.46 g/mol. Its IUPAC name is 3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane
PubChem CID64948735
Molecular FormulaC16H33N3
Molecular Weight267.46 g/mol
Exact Mass267.27
IUPAC Name3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane
SMILESCN1CCC(CN2CCCNC(C(C)(C)C)C2)CC1
InChIInChI=1S/C16H33N3/c1-16(2,3)15-13-19(9-5-8-17-15)12-14-6-10-18(4)11-7-14/h14-15,17H,5-13H2,1-4H3
InChIKeyPNEONAYHTSYYAM-UHFFFAOYSA-N
XLogP2.04
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane
CID 114516811
3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide
CID 64949167
3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane
CID 106733350
1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane
CID 64948938
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
3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]piperazine
CID 64951925
1-(cyclopropylmethyl)-3-ethyl-1,4-diazepane
CID 64872296
3-methyl-1-[(4-methylcyclohexyl)methyl]-1,4-diazepane
CID 64951574
ethane;1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-ol
CID 177318564
1-(cyclobutylmethyl)-3-ethyl-1,4-diazepane
CID 64942557

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane (CID 64948735) is 3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane is CN1CCC(CN2CCCNC(C(C)(C)C)C2)CC1.
What is the InChIKey of 3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane?
The InChIKey is PNEONAYHTSYYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3/c1-16(2,3)15-13-19(9-5-8-17-15)12-14-6-10-18(4)11-7-14/h14-15,17H,5-13H2,1-4H3.
What are the key properties of 3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane?
3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane has a molecular weight of 267.46 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 64948735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).