1-[(3-pyrrolidin-1-ylpiperidin-4-yl)methyl]azepane

C16H31N3 — CID 82564798

IUPAC1-[(3-pyrrolidin-1-ylpiperidin-4-yl)methyl]azepane
SMILESC1CCCN(CC2CCNCC2N2CCCC2)CC1
InChIInChI=1S/C16H31N3/c1-2-4-10-18(9-3-1)14-15-7-8-17-13-16(15)19-11-5-6-12-19/h15-17H,1-14H2
InChIKeyJDAMFJRSLAYTRE-UHFFFAOYSA-N
MW265.44 g/mol
LogP1.94
Rot. Bonds3

About 1-[(3-pyrrolidin-1-ylpiperidin-4-yl)methyl]azepane

1-[(3-pyrrolidin-1-ylpiperidin-4-yl)methyl]azepane (PubChem CID 82564798) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 1-[(3-pyrrolidin-1-ylpiperidin-4-yl)methyl]azepane.

Molecular Properties

Compound Name1-[(3-pyrrolidin-1-ylpiperidin-4-yl)methyl]azepane
PubChem CID82564798
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name1-[(3-pyrrolidin-1-ylpiperidin-4-yl)methyl]azepane
SMILESC1CCCN(CC2CCNCC2N2CCCC2)CC1
InChIInChI=1S/C16H31N3/c1-2-4-10-18(9-3-1)14-15-7-8-17-13-16(15)19-11-5-6-12-19/h15-17H,1-14H2
InChIKeyJDAMFJRSLAYTRE-UHFFFAOYSA-N
XLogP1.94
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(azepan-1-ylmethyl)piperidin-3-yl]-1,4-diazepane
CID 82565018
2-methyl-1-[(3-pyrrolidin-1-ylpiperidin-4-yl)methyl]piperidine
CID 82564799
tert-butyl 4-[4-(piperidin-1-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
CID 82565214
1-[3-(azepan-1-yl)piperidin-4-yl]-N,N-dimethylmethanamine
CID 82564930
2-ethyl-1-[4-(piperidin-1-ylmethyl)piperidin-3-yl]piperidine
CID 82565054
1-[4-[(2-ethylpiperidin-1-yl)methyl]piperidin-3-yl]azepane
CID 82564943
4-(azepan-1-ylmethyl)-N,N-dimethylpiperidin-3-amine
CID 82564778
2-[4-[[3-(4-methylpiperidin-1-yl)piperidin-4-yl]methyl]piperazin-1-yl]ethanol
CID 82564927
1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine
CID 86311653
1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolidine
CID 58880458
4-[4-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]piperidin-3-yl]morpholine
CID 82564909
3-methyl-4-piperidin-1-ylpiperidine
CID 18457680

Frequently Asked Questions

What is the IUPAC name of 1-[(3-pyrrolidin-1-ylpiperidin-4-yl)methyl]azepane?
The IUPAC name of 1-[(3-pyrrolidin-1-ylpiperidin-4-yl)methyl]azepane (CID 82564798) is 1-[(3-pyrrolidin-1-ylpiperidin-4-yl)methyl]azepane.
What is the SMILES notation for 1-[(3-pyrrolidin-1-ylpiperidin-4-yl)methyl]azepane?
The canonical SMILES for 1-[(3-pyrrolidin-1-ylpiperidin-4-yl)methyl]azepane is C1CCCN(CC2CCNCC2N2CCCC2)CC1.
What is the InChIKey of 1-[(3-pyrrolidin-1-ylpiperidin-4-yl)methyl]azepane?
The InChIKey is JDAMFJRSLAYTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-2-4-10-18(9-3-1)14-15-7-8-17-13-16(15)19-11-5-6-12-19/h15-17H,1-14H2.
What are the key properties of 1-[(3-pyrrolidin-1-ylpiperidin-4-yl)methyl]azepane?
1-[(3-pyrrolidin-1-ylpiperidin-4-yl)methyl]azepane has a molecular weight of 265.44 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-pyrrolidin-1-ylpiperidin-4-yl)methyl]azepane is sourced from PubChem (CID 82564798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).