1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-methylphenyl)piperazine

C19H21ClN2O2 — CID 18124656

IUPAC1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-methylphenyl)piperazine
SMILESCc1cccc(N2CCN(Cc3cc(Cl)c4c(c3)OCO4)CC2)c1
InChIInChI=1S/C19H21ClN2O2/c1-14-3-2-4-16(9-14)22-7-5-21(6-8-22)12-15-10-17(20)19-18(11-15)23-13-24-19/h2-4,9-11H,5-8,12-13H2,1H3
InChIKeyQABRSDURQIPIGU-UHFFFAOYSA-N
MW344.84 g/mol
LogP3.70
Rot. Bonds3

About 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-methylphenyl)piperazine

1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-methylphenyl)piperazine (PubChem CID 18124656) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-methylphenyl)piperazine
PubChem CID18124656
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-methylphenyl)piperazine
SMILESCc1cccc(N2CCN(Cc3cc(Cl)c4c(c3)OCO4)CC2)c1
InChIInChI=1S/C19H21ClN2O2/c1-14-3-2-4-16(9-14)22-7-5-21(6-8-22)12-15-10-17(20)19-18(11-15)23-13-24-19/h2-4,9-11H,5-8,12-13H2,1H3
InChIKeyQABRSDURQIPIGU-UHFFFAOYSA-N
XLogP3.70
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-4-ylmethyl)-4-(3-methylphenyl)piperazine
CID 3495000
4-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]phenol
CID 9027604
[3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 18070769
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-amine
CID 65250202
4-[4-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 18150406
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 39758995
1-(1,3-benzodioxol-4-ylmethyl)-4-(3-methoxyphenyl)piperazine
CID 4992251
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
1-[(4-chlorophenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazine
CID 1352847
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine
CID 103576615
1-(3-methylphenyl)-4-propylpiperazine
CID 44570658
[2-[[4-(3-methylphenyl)piperazin-1-yl]methyl]furan-3-yl]methanamine
CID 62424428

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-methylphenyl)piperazine?
The IUPAC name of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-methylphenyl)piperazine (CID 18124656) is 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-methylphenyl)piperazine.
What is the SMILES notation for 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-methylphenyl)piperazine?
The canonical SMILES for 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-methylphenyl)piperazine is Cc1cccc(N2CCN(Cc3cc(Cl)c4c(c3)OCO4)CC2)c1.
What is the InChIKey of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-methylphenyl)piperazine?
The InChIKey is QABRSDURQIPIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c1-14-3-2-4-16(9-14)22-7-5-21(6-8-22)12-15-10-17(20)19-18(11-15)23-13-24-19/h2-4,9-11H,5-8,12-13H2,1H3.
What are the key properties of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-methylphenyl)piperazine?
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-methylphenyl)piperazine has a molecular weight of 344.84 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-methylphenyl)piperazine is sourced from PubChem (CID 18124656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).