N-[2-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid

C27H39NO8 — CID 18986877

IUPACN-[2-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
SMILESCCCN(CCC)CCc1ccc(OC)c(OCCc2ccc(OC)c(OC)c2)c1.O=C(O)C(=O)O
InChIInChI=1S/C25H37NO4.C2H2O4/c1-6-14-26(15-7-2)16-12-20-8-11-23(28-4)25(19-20)30-17-13-21-9-10-22(27-3)24(18-21)29-5;3-1(4)2(5)6/h8-11,18-19H,6-7,12-17H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyBXXDYPKFMOLOMU-UHFFFAOYSA-N
MW505.61 g/mol
LogP4.15
Rot. Bonds14

About N-[2-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid

N-[2-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid (PubChem CID 18986877) has the molecular formula C27H39NO8 and a molecular weight of 505.61 g/mol. Its IUPAC name is N-[2-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
PubChem CID18986877
Molecular FormulaC27H39NO8
Molecular Weight505.61 g/mol
Exact Mass505.27
IUPAC NameN-[2-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
SMILESCCCN(CCC)CCc1ccc(OC)c(OCCc2ccc(OC)c(OC)c2)c1.O=C(O)C(=O)O
InChIInChI=1S/C25H37NO4.C2H2O4/c1-6-14-26(15-7-2)16-12-20-8-11-23(28-4)25(19-20)30-17-13-21-9-10-22(27-3)24(18-21)29-5;3-1(4)2(5)6/h8-11,18-19H,6-7,12-17H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyBXXDYPKFMOLOMU-UHFFFAOYSA-N
XLogP4.15
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
The IUPAC name of N-[2-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid (CID 18986877) is N-[2-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
The canonical SMILES for N-[2-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid is CCCN(CCC)CCc1ccc(OC)c(OCCc2ccc(OC)c(OC)c2)c1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
The InChIKey is BXXDYPKFMOLOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO4.C2H2O4/c1-6-14-26(15-7-2)16-12-20-8-11-23(28-4)25(19-20)30-17-13-21-9-10-22(27-3)24(18-21)29-5;3-1(4)2(5)6/h8-11,18-19H,6-7,12-17H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
N-[2-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid has a molecular weight of 505.61 g/mol, XLogP of 4.15, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(3,4-dimethoxyphenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid is sourced from PubChem (CID 18986877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).