1-(3,4-dihydro-2H-chromen-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid

C23H28N2O5 — CID 18399632

IUPAC1-(3,4-dihydro-2H-chromen-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
SMILESCc1ccc(CN2CCN(c3ccc4c(c3)CCCO4)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H26N2O.C2H2O4/c1-17-4-6-18(7-5-17)16-22-10-12-23(13-11-22)20-8-9-21-19(15-20)3-2-14-24-21;3-1(4)2(5)6/h4-9,15H,2-3,10-14,16H2,1H3;(H,3,4)(H,5,6)
InChIKeyZOWLEMRPIKRRGJ-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.80
Rot. Bonds3

About 1-(3,4-dihydro-2H-chromen-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid

1-(3,4-dihydro-2H-chromen-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid (PubChem CID 18399632) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
PubChem CID18399632
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name1-(3,4-dihydro-2H-chromen-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
SMILESCc1ccc(CN2CCN(c3ccc4c(c3)CCCO4)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H26N2O.C2H2O4/c1-17-4-6-18(7-5-17)16-22-10-12-23(13-11-22)20-8-9-21-19(15-20)3-2-14-24-21;3-1(4)2(5)6/h4-9,15H,2-3,10-14,16H2,1H3;(H,3,4)(H,5,6)
InChIKeyZOWLEMRPIKRRGJ-UHFFFAOYSA-N
XLogP2.80
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
3-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]propan-1-amine
CID 98019621
2-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110771138
1-(3,4-dihydro-2H-chromen-6-yl)-2-(4-methylphenyl)ethanone
CID 61026711
1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
CID 163327143
2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)piperazin-1-yl]ethanamine
CID 98019620
methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 9126421
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 9126664
1-(3,4-dihydro-2H-chromen-6-yl)piperazine
CID 15485010
1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;oxalic acid
CID 18399627
2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 119906302
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110774399

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid (CID 18399632) is 1-(3,4-dihydro-2H-chromen-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid is Cc1ccc(CN2CCN(c3ccc4c(c3)CCCO4)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid?
The InChIKey is ZOWLEMRPIKRRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O.C2H2O4/c1-17-4-6-18(7-5-17)16-22-10-12-23(13-11-22)20-8-9-21-19(15-20)3-2-14-24-21;3-1(4)2(5)6/h4-9,15H,2-3,10-14,16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(3,4-dihydro-2H-chromen-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid?
1-(3,4-dihydro-2H-chromen-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid has a molecular weight of 412.49 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 18399632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).