3-[3-methoxy-2-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;oxalic acid

C26H37NO6 — CID 18986914

IUPAC3-[3-methoxy-2-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;oxalic acid
SMILESCCCN(CCC)CCCc1cccc(OC)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C24H35NO2.C2H2O4/c1-4-17-25(18-5-2)19-10-14-22-13-9-15-23(26-3)24(22)27-20-16-21-11-7-6-8-12-21;3-1(4)2(5)6/h6-9,11-13,15H,4-5,10,14,16-20H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyGKFKOYURCUYGFW-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.53
Rot. Bonds13

About 3-[3-methoxy-2-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;oxalic acid

3-[3-methoxy-2-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;oxalic acid (PubChem CID 18986914) has the molecular formula C26H37NO6 and a molecular weight of 459.58 g/mol. Its IUPAC name is 3-[3-methoxy-2-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-[3-methoxy-2-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;oxalic acid
PubChem CID18986914
Molecular FormulaC26H37NO6
Molecular Weight459.58 g/mol
Exact Mass459.26
IUPAC Name3-[3-methoxy-2-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;oxalic acid
SMILESCCCN(CCC)CCCc1cccc(OC)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C24H35NO2.C2H2O4/c1-4-17-25(18-5-2)19-10-14-22-13-9-15-23(26-3)24(22)27-20-16-21-11-7-6-8-12-21;3-1(4)2(5)6/h6-9,11-13,15H,4-5,10,14,16-20H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyGKFKOYURCUYGFW-UHFFFAOYSA-N
XLogP4.53
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[3-methoxy-2-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;oxalic acid?
The IUPAC name of 3-[3-methoxy-2-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;oxalic acid (CID 18986914) is 3-[3-methoxy-2-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;oxalic acid.
What is the SMILES notation for 3-[3-methoxy-2-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;oxalic acid?
The canonical SMILES for 3-[3-methoxy-2-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;oxalic acid is CCCN(CCC)CCCc1cccc(OC)c1OCCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 3-[3-methoxy-2-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;oxalic acid?
The InChIKey is GKFKOYURCUYGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO2.C2H2O4/c1-4-17-25(18-5-2)19-10-14-22-13-9-15-23(26-3)24(22)27-20-16-21-11-7-6-8-12-21;3-1(4)2(5)6/h6-9,11-13,15H,4-5,10,14,16-20H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 3-[3-methoxy-2-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;oxalic acid?
3-[3-methoxy-2-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;oxalic acid has a molecular weight of 459.58 g/mol, XLogP of 4.53, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-2-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;oxalic acid is sourced from PubChem (CID 18986914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).