4-benzyl-1-methyl-4-piperazin-1-ylazepane

C18H29N3 — CID 142267133

IUPAC4-benzyl-1-methyl-4-piperazin-1-ylazepane
SMILESCN1CCCC(Cc2ccccc2)(N2CCNCC2)CC1
InChIInChI=1S/C18H29N3/c1-20-12-5-8-18(9-13-20,21-14-10-19-11-15-21)16-17-6-3-2-4-7-17/h2-4,6-7,19H,5,8-16H2,1H3
InChIKeyLDBUCBZYNHNUAH-UHFFFAOYSA-N
MW287.45 g/mol
LogP1.99
Rot. Bonds3

About 4-benzyl-1-methyl-4-piperazin-1-ylazepane

4-benzyl-1-methyl-4-piperazin-1-ylazepane (PubChem CID 142267133) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is 4-benzyl-1-methyl-4-piperazin-1-ylazepane.

Molecular Properties

Compound Name4-benzyl-1-methyl-4-piperazin-1-ylazepane
PubChem CID142267133
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name4-benzyl-1-methyl-4-piperazin-1-ylazepane
SMILESCN1CCCC(Cc2ccccc2)(N2CCNCC2)CC1
InChIInChI=1S/C18H29N3/c1-20-12-5-8-18(9-13-20,21-14-10-19-11-15-21)16-17-6-3-2-4-7-17/h2-4,6-7,19H,5,8-16H2,1H3
InChIKeyLDBUCBZYNHNUAH-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzhydrylpiperazine
CID 70048
2-Benzylpiperidine
CID 118004
2-(4-Benzylpiperidin-1-yl)ethan-1-amine
CID 2779831
1-(3-Phenylpropyl)piperazine
CID 796534
Pimetine
CID 21091
1-(2-Phenylethyl)piperidin-4-amine
CID 10728788
1-Phenethylpiperazine
CID 79214
1-Methyl-3-phenylpiperazine
CID 2760009
1-(1,2-Diphenylethyl)piperazine
CID 12263801
1-(1,3-Diphenylpropyl)piperazine
CID 44414840
1-(4-Ethylbenzyl)piperazine
CID 769677
2-(2-Phenylethyl)piperidine
CID 5190919

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-methyl-4-piperazin-1-ylazepane?
The IUPAC name of 4-benzyl-1-methyl-4-piperazin-1-ylazepane (CID 142267133) is 4-benzyl-1-methyl-4-piperazin-1-ylazepane.
What is the SMILES notation for 4-benzyl-1-methyl-4-piperazin-1-ylazepane?
The canonical SMILES for 4-benzyl-1-methyl-4-piperazin-1-ylazepane is CN1CCCC(Cc2ccccc2)(N2CCNCC2)CC1.
What is the InChIKey of 4-benzyl-1-methyl-4-piperazin-1-ylazepane?
The InChIKey is LDBUCBZYNHNUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-20-12-5-8-18(9-13-20,21-14-10-19-11-15-21)16-17-6-3-2-4-7-17/h2-4,6-7,19H,5,8-16H2,1H3.
What are the key properties of 4-benzyl-1-methyl-4-piperazin-1-ylazepane?
4-benzyl-1-methyl-4-piperazin-1-ylazepane has a molecular weight of 287.45 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-methyl-4-piperazin-1-ylazepane is sourced from PubChem (CID 142267133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).