4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;oxalic acid

C20H22N2O6 — CID 54583931

IUPAC4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;oxalic acid
SMILESCNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C18H20N2O2.C2H2O4/c1-20-11-10-17(14-6-4-3-5-7-14)22-18-12-16(21-2)9-8-15(18)13-19;3-1(4)2(5)6/h3-9,12,17,20H,10-11H2,1-2H3;(H,3,4)(H,5,6)/t17-;/m1./s1
InChIKeyFCJZJQBLFVEPPT-UNTBIKODSA-N
MW386.40 g/mol
LogP2.45
Rot. Bonds7

About 4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;oxalic acid

4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;oxalic acid (PubChem CID 54583931) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;oxalic acid.

Molecular Properties

Compound Name4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;oxalic acid
PubChem CID54583931
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;oxalic acid
SMILESCNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C18H20N2O2.C2H2O4/c1-20-11-10-17(14-6-4-3-5-7-14)22-18-12-16(21-2)9-8-15(18)13-19;3-1(4)2(5)6/h3-9,12,17,20H,10-11H2,1-2H3;(H,3,4)(H,5,6)/t17-;/m1./s1
InChIKeyFCJZJQBLFVEPPT-UNTBIKODSA-N
XLogP2.45
TPSA128.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(cyclohexylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
CID 21479414
oxalic acid;2-[(3-phenoxypropylamino)methyl]-3,4-dihydro-2H-chromen-7-ol
CID 44355918
oxalic acid;2-[(4-phenylbutylamino)methyl]-3,4-dihydro-2H-chromen-7-ol
CID 44356061
oxalic acid;(2R)-2-[(4-phenylbutylamino)methyl]-3,4-dihydro-2H-chromen-7-ol
CID 44356069
2-[(hexylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
CID 44356121
oxalic acid;2-[(2-phenylethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol
CID 44356329
oxalic acid;2-[(3-phenylpropylamino)methyl]-3,4-dihydro-2H-chromen-7-ol
CID 44356330
(2R)-2-[(hexylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
CID 76325155
N-[2-[2-methoxy-4-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986897
N-[2-[4-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986928
2-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
CID 21479400
oxalic acid;2-(propylaminomethyl)-3,4-dihydro-2H-chromen-7-ol
CID 21479403

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;oxalic acid?
The IUPAC name of 4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;oxalic acid (CID 54583931) is 4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;oxalic acid.
What is the SMILES notation for 4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;oxalic acid?
The canonical SMILES for 4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;oxalic acid is CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;oxalic acid?
The InChIKey is FCJZJQBLFVEPPT-UNTBIKODSA-N. The full InChI is InChI=1S/C18H20N2O2.C2H2O4/c1-20-11-10-17(14-6-4-3-5-7-14)22-18-12-16(21-2)9-8-15(18)13-19;3-1(4)2(5)6/h3-9,12,17,20H,10-11H2,1-2H3;(H,3,4)(H,5,6)/t17-;/m1./s1.
What are the key properties of 4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;oxalic acid?
4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;oxalic acid has a molecular weight of 386.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile;oxalic acid is sourced from PubChem (CID 54583931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).