N-benzyl-3-(5,6-dimethoxy-1,2-benzoxazol-3-yl)-N-methylpropan-1-amine;oxalic acid

C22H26N2O7 — CID 19826068

IUPACN-benzyl-3-(5,6-dimethoxy-1,2-benzoxazol-3-yl)-N-methylpropan-1-amine;oxalic acid
SMILESCOc1cc2onc(CCCN(C)Cc3ccccc3)c2cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H24N2O3.C2H2O4/c1-22(14-15-8-5-4-6-9-15)11-7-10-17-16-12-19(23-2)20(24-3)13-18(16)25-21-17;3-1(4)2(5)6/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyBJTOMRQJHSOZPA-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.07
Rot. Bonds8

About N-benzyl-3-(5,6-dimethoxy-1,2-benzoxazol-3-yl)-N-methylpropan-1-amine;oxalic acid

N-benzyl-3-(5,6-dimethoxy-1,2-benzoxazol-3-yl)-N-methylpropan-1-amine;oxalic acid (PubChem CID 19826068) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is N-benzyl-3-(5,6-dimethoxy-1,2-benzoxazol-3-yl)-N-methylpropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-3-(5,6-dimethoxy-1,2-benzoxazol-3-yl)-N-methylpropan-1-amine;oxalic acid
PubChem CID19826068
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC NameN-benzyl-3-(5,6-dimethoxy-1,2-benzoxazol-3-yl)-N-methylpropan-1-amine;oxalic acid
SMILESCOc1cc2onc(CCCN(C)Cc3ccccc3)c2cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H24N2O3.C2H2O4/c1-22(14-15-8-5-4-6-9-15)11-7-10-17-16-12-19(23-2)20(24-3)13-18(16)25-21-17;3-1(4)2(5)6/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyBJTOMRQJHSOZPA-UHFFFAOYSA-N
XLogP3.07
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(5,6-dimethoxy-1,2-benzoxazol-3-yl)ethanethiol
CID 39098009
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
N-[3-[benzyl(methyl)amino]propyl]-2-methoxybenzamide
CID 18118649
N-methyl-3-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]propan-1-amine
CID 146255660
N-[2-[benzyl(methyl)amino]ethyl]-6,7-dimethoxy-2-oxochromene-3-carboxamide
CID 71508315
N-benzyl-4-(4-chloro-2,3-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid
CID 2935170
N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid
CID 70694657
N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 8991000
methyl 2-[methyl(3-phenylpropyl)amino]acetate
CID 60697820
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine
CID 46458812
2-(1,2-benzoxazol-3-yl)-N-benzyl-N-methylacetamide
CID 22519666

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(5,6-dimethoxy-1,2-benzoxazol-3-yl)-N-methylpropan-1-amine;oxalic acid?
The IUPAC name of N-benzyl-3-(5,6-dimethoxy-1,2-benzoxazol-3-yl)-N-methylpropan-1-amine;oxalic acid (CID 19826068) is N-benzyl-3-(5,6-dimethoxy-1,2-benzoxazol-3-yl)-N-methylpropan-1-amine;oxalic acid.
What is the SMILES notation for N-benzyl-3-(5,6-dimethoxy-1,2-benzoxazol-3-yl)-N-methylpropan-1-amine;oxalic acid?
The canonical SMILES for N-benzyl-3-(5,6-dimethoxy-1,2-benzoxazol-3-yl)-N-methylpropan-1-amine;oxalic acid is COc1cc2onc(CCCN(C)Cc3ccccc3)c2cc1OC.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-3-(5,6-dimethoxy-1,2-benzoxazol-3-yl)-N-methylpropan-1-amine;oxalic acid?
The InChIKey is BJTOMRQJHSOZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3.C2H2O4/c1-22(14-15-8-5-4-6-9-15)11-7-10-17-16-12-19(23-2)20(24-3)13-18(16)25-21-17;3-1(4)2(5)6/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-3-(5,6-dimethoxy-1,2-benzoxazol-3-yl)-N-methylpropan-1-amine;oxalic acid?
N-benzyl-3-(5,6-dimethoxy-1,2-benzoxazol-3-yl)-N-methylpropan-1-amine;oxalic acid has a molecular weight of 430.46 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(5,6-dimethoxy-1,2-benzoxazol-3-yl)-N-methylpropan-1-amine;oxalic acid is sourced from PubChem (CID 19826068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).