1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;oxalic acid

C21H23ClN2O6 — CID 18399627

IUPAC1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;oxalic acid
SMILESClc1ccccc1CN1CCN(c2ccc3c(c2)OCCO3)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H21ClN2O2.C2H2O4/c20-17-4-2-1-3-15(17)14-21-7-9-22(10-8-21)16-5-6-18-19(13-16)24-12-11-23-18;3-1(4)2(5)6/h1-6,13H,7-12,14H2;(H,3,4)(H,5,6)
InChIKeyNUWURYPCMCFIQV-UHFFFAOYSA-N
MW434.88 g/mol
LogP2.59
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;oxalic acid

1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;oxalic acid (PubChem CID 18399627) has the molecular formula C21H23ClN2O6 and a molecular weight of 434.88 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;oxalic acid
PubChem CID18399627
Molecular FormulaC21H23ClN2O6
Molecular Weight434.88 g/mol
Exact Mass434.12
IUPAC Name1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;oxalic acid
SMILESClc1ccccc1CN1CCN(c2ccc3c(c2)OCCO3)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H21ClN2O2.C2H2O4/c20-17-4-2-1-3-15(17)14-21-7-9-22(10-8-21)16-5-6-18-19(13-16)24-12-11-23-18;3-1(4)2(5)6/h1-6,13H,7-12,14H2;(H,3,4)(H,5,6)
InChIKeyNUWURYPCMCFIQV-UHFFFAOYSA-N
XLogP2.59
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 18399630
1-[(2-chlorophenyl)methyl]-4-phenylpiperazine
CID 765042
1-(4-chlorophenyl)-4-[(2-chlorophenyl)methyl]piperazine
CID 764693
(3S)-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 93491855
1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 43923163
1-[(4-bromophenyl)methyl]-4-[(2-chlorophenyl)methyl]piperazine;oxalic acid
CID 90486163
N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride
CID 139726497
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylphenyl)piperazine-1-carboxamide
CID 113112062
1-[(2-chlorophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid
CID 17366702
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17368579
(4-chlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methanone
CID 110363916
1-(3,4-dihydro-2H-chromen-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 18399632

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;oxalic acid?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;oxalic acid (CID 18399627) is 1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;oxalic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;oxalic acid?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;oxalic acid is Clc1ccccc1CN1CCN(c2ccc3c(c2)OCCO3)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;oxalic acid?
The InChIKey is NUWURYPCMCFIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2.C2H2O4/c20-17-4-2-1-3-15(17)14-21-7-9-22(10-8-21)16-5-6-18-19(13-16)24-12-11-23-18;3-1(4)2(5)6/h1-6,13H,7-12,14H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;oxalic acid?
1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;oxalic acid has a molecular weight of 434.88 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;oxalic acid is sourced from PubChem (CID 18399627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).