4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutan-1-amine

C22H28ClN3O2 — CID 19375618

IUPAC4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutan-1-amine
SMILESNCCC(CN1CCN(c2cc(Cl)cc3c2OCCO3)CC1)c1ccccc1
InChIInChI=1S/C22H28ClN3O2/c23-19-14-20(22-21(15-19)27-12-13-28-22)26-10-8-25(9-11-26)16-18(6-7-24)17-4-2-1-3-5-17/h1-5,14-15,18H,6-13,16,24H2
InChIKeyNTGUIKAGLHAFPK-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.37
Rot. Bonds6

About 4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutan-1-amine

4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutan-1-amine (PubChem CID 19375618) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutan-1-amine.

Molecular Properties

Compound Name4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutan-1-amine
PubChem CID19375618
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutan-1-amine
SMILESNCCC(CN1CCN(c2cc(Cl)cc3c2OCCO3)CC1)c1ccccc1
InChIInChI=1S/C22H28ClN3O2/c23-19-14-20(22-21(15-19)27-12-13-28-22)26-10-8-25(9-11-26)16-18(6-7-24)17-4-2-1-3-5-17/h1-5,14-15,18H,6-13,16,24H2
InChIKeyNTGUIKAGLHAFPK-UHFFFAOYSA-N
XLogP3.37
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutan-1-amine?
The IUPAC name of 4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutan-1-amine (CID 19375618) is 4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutan-1-amine.
What is the SMILES notation for 4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutan-1-amine?
The canonical SMILES for 4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutan-1-amine is NCCC(CN1CCN(c2cc(Cl)cc3c2OCCO3)CC1)c1ccccc1.
What is the InChIKey of 4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutan-1-amine?
The InChIKey is NTGUIKAGLHAFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c23-19-14-20(22-21(15-19)27-12-13-28-22)26-10-8-25(9-11-26)16-18(6-7-24)17-4-2-1-3-5-17/h1-5,14-15,18H,6-13,16,24H2.
What are the key properties of 4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutan-1-amine?
4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutan-1-amine has a molecular weight of 401.94 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutan-1-amine is sourced from PubChem (CID 19375618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).