[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone

C25H30ClN3O3 — CID 1343496

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H30ClN3O3/c26-22-4-1-19(2-5-22)16-27-9-7-21(8-10-27)25(30)29-13-11-28(12-14-29)17-20-3-6-23-24(15-20)32-18-31-23/h1-6,15,21H,7-14,16-18H2
InChIKeyAKJVVCBTTDLKDO-UHFFFAOYSA-N
MW455.99 g/mol
LogP3.63
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone (PubChem CID 1343496) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone
PubChem CID1343496
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H30ClN3O3/c26-22-4-1-19(2-5-22)16-27-9-7-21(8-10-27)25(30)29-13-11-28(12-14-29)17-20-3-6-23-24(15-20)32-18-31-23/h1-6,15,21H,7-14,16-18H2
InChIKeyAKJVVCBTTDLKDO-UHFFFAOYSA-N
XLogP3.63
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone (CID 1343496) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone is O=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone?
The InChIKey is AKJVVCBTTDLKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c26-22-4-1-19(2-5-22)16-27-9-7-21(8-10-27)25(30)29-13-11-28(12-14-29)17-20-3-6-23-24(15-20)32-18-31-23/h1-6,15,21H,7-14,16-18H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone has a molecular weight of 455.99 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 1343496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).