4-benzyl-5-methyl-1-piperidin-3-yl-1,4-diazepane

C18H29N3 — CID 130892825

IUPAC4-benzyl-5-methyl-1-piperidin-3-yl-1,4-diazepane
SMILESCC1CCN(C2CCCNC2)CCN1Cc1ccccc1
InChIInChI=1S/C18H29N3/c1-16-9-11-20(18-8-5-10-19-14-18)12-13-21(16)15-17-6-3-2-4-7-17/h2-4,6-7,16,18-19H,5,8-15H2,1H3
InChIKeyVDOLXDBOAQLOAW-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.33
Rot. Bonds3

About 4-benzyl-5-methyl-1-piperidin-3-yl-1,4-diazepane

4-benzyl-5-methyl-1-piperidin-3-yl-1,4-diazepane (PubChem CID 130892825) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is 4-benzyl-5-methyl-1-piperidin-3-yl-1,4-diazepane.

Molecular Properties

Compound Name4-benzyl-5-methyl-1-piperidin-3-yl-1,4-diazepane
PubChem CID130892825
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name4-benzyl-5-methyl-1-piperidin-3-yl-1,4-diazepane
SMILESCC1CCN(C2CCCNC2)CCN1Cc1ccccc1
InChIInChI=1S/C18H29N3/c1-16-9-11-20(18-8-5-10-19-14-18)12-13-21(16)15-17-6-3-2-4-7-17/h2-4,6-7,16,18-19H,5,8-15H2,1H3
InChIKeyVDOLXDBOAQLOAW-UHFFFAOYSA-N
XLogP2.33
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 56828058
1-phenyl-4-[(3R)-piperidin-3-yl]piperazine
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CID 101436229
1-benzyl-2-piperidin-3-ylpiperidine
CID 82380311
4-benzyl-2-methyl-1,4-diazabicyclo[3.2.2]nonane
CID 130838279
(1R,6R)-10-benzyl-3,10-diazabicyclo[4.3.1]decane
CID 98049755
3-[(1-benzylpyrrolidin-2-yl)methyl]piperidine
CID 82623664
1-(2-bromophenyl)-4-piperidin-3-ylpiperazine
CID 117026187
1-benzyl-2,5-dimethylpiperidine
CID 73200484
N-(1-benzyl-2-methylpiperidin-4-yl)-3-piperidin-3-ylbutanamide
CID 119877367
4-fluoro-1-piperidin-3-ylpiperidine
CID 115017121
1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 784492

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-methyl-1-piperidin-3-yl-1,4-diazepane?
The IUPAC name of 4-benzyl-5-methyl-1-piperidin-3-yl-1,4-diazepane (CID 130892825) is 4-benzyl-5-methyl-1-piperidin-3-yl-1,4-diazepane.
What is the SMILES notation for 4-benzyl-5-methyl-1-piperidin-3-yl-1,4-diazepane?
The canonical SMILES for 4-benzyl-5-methyl-1-piperidin-3-yl-1,4-diazepane is CC1CCN(C2CCCNC2)CCN1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-methyl-1-piperidin-3-yl-1,4-diazepane?
The InChIKey is VDOLXDBOAQLOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-16-9-11-20(18-8-5-10-19-14-18)12-13-21(16)15-17-6-3-2-4-7-17/h2-4,6-7,16,18-19H,5,8-15H2,1H3.
What are the key properties of 4-benzyl-5-methyl-1-piperidin-3-yl-1,4-diazepane?
4-benzyl-5-methyl-1-piperidin-3-yl-1,4-diazepane has a molecular weight of 287.45 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-methyl-1-piperidin-3-yl-1,4-diazepane is sourced from PubChem (CID 130892825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).