4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepane;hydrochloride

C17H28ClN3O — CID 68992497

IUPAC4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepane;hydrochloride
SMILESCl.c1cncc(C2(OCCN3CCCC3)CCCNCC2)c1
InChIInChI=1S/C17H27N3O.ClH/c1-2-12-20(11-1)13-14-21-17(6-4-9-18-10-7-17)16-5-3-8-19-15-16;/h3,5,8,15,18H,1-2,4,6-7,9-14H2;1H
InChIKeyVAWXKZYVRMZIPW-UHFFFAOYSA-N
MW325.88 g/mol
LogP2.58
Rot. Bonds5

About 4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepane;hydrochloride

4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepane;hydrochloride (PubChem CID 68992497) has the molecular formula C17H28ClN3O and a molecular weight of 325.88 g/mol. Its IUPAC name is 4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepane;hydrochloride.

Molecular Properties

Compound Name4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepane;hydrochloride
PubChem CID68992497
Molecular FormulaC17H28ClN3O
Molecular Weight325.88 g/mol
Exact Mass325.19
IUPAC Name4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepane;hydrochloride
SMILESCl.c1cncc(C2(OCCN3CCCC3)CCCNCC2)c1
InChIInChI=1S/C17H27N3O.ClH/c1-2-12-20(11-1)13-14-21-17(6-4-9-18-10-7-17)16-5-3-8-19-15-16;/h3,5,8,15,18H,1-2,4,6-7,9-14H2;1H
InChIKeyVAWXKZYVRMZIPW-UHFFFAOYSA-N
XLogP2.58
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepane;hydrochloride?
The IUPAC name of 4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepane;hydrochloride (CID 68992497) is 4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepane;hydrochloride.
What is the SMILES notation for 4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepane;hydrochloride?
The canonical SMILES for 4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepane;hydrochloride is Cl.c1cncc(C2(OCCN3CCCC3)CCCNCC2)c1.
What is the InChIKey of 4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepane;hydrochloride?
The InChIKey is VAWXKZYVRMZIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.ClH/c1-2-12-20(11-1)13-14-21-17(6-4-9-18-10-7-17)16-5-3-8-19-15-16;/h3,5,8,15,18H,1-2,4,6-7,9-14H2;1H.
What are the key properties of 4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepane;hydrochloride?
4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepane;hydrochloride has a molecular weight of 325.88 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepane;hydrochloride is sourced from PubChem (CID 68992497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).