N-[2-[3-methoxy-4-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid

C25H35NO6 — CID 18986866

IUPACN-[2-[3-methoxy-4-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
SMILESCCCN(CCC)CCc1ccc(OCCc2ccccc2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H33NO2.C2H2O4/c1-4-15-24(16-5-2)17-13-21-11-12-22(23(19-21)25-3)26-18-14-20-9-7-6-8-10-20;3-1(4)2(5)6/h6-12,19H,4-5,13-18H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXNUXPIAPBUDRRH-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.14
Rot. Bonds12

About N-[2-[3-methoxy-4-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid

N-[2-[3-methoxy-4-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid (PubChem CID 18986866) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[2-[3-methoxy-4-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[3-methoxy-4-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
PubChem CID18986866
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC NameN-[2-[3-methoxy-4-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
SMILESCCCN(CCC)CCc1ccc(OCCc2ccccc2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H33NO2.C2H2O4/c1-4-15-24(16-5-2)17-13-21-11-12-22(23(19-21)25-3)26-18-14-20-9-7-6-8-10-20;3-1(4)2(5)6/h6-12,19H,4-5,13-18H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXNUXPIAPBUDRRH-UHFFFAOYSA-N
XLogP4.14
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Bevantolol Hydrochloride
CID 39324
Bevantolol
CID 2372
Ibopamine
CID 68555
N-(4-methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine
CID 9841596
4-Methoxy-3-(2-phenylethoxy)-N,N-dipropylbenzeneethanamine hydrochloride (1:1)
CID 9952420
Diphenethylamine, N-methyl-3,3',4,4'-tetramethoxy-, monohydrochloride
CID 6917841
N,N-bis(3,4-dimethoxyphenethyl)-N-methylamine
CID 5714
3-[4-methoxy-3-(2-phenylethoxy)phenyl]-N,N-dipropylpropan-1-amine;hydrochloride
CID 18986839
N-[2-[3-[2-(4-fluorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;hydrochloride
CID 18986856
N-[2-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986926
2-Propanol, 1-((3,4-dimethoxyphenethyl)amino)-3-phenoxy-, monohydrochloride
CID 3047372
Trepipam maleate
CID 6434250

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-methoxy-4-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
The IUPAC name of N-[2-[3-methoxy-4-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid (CID 18986866) is N-[2-[3-methoxy-4-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[3-methoxy-4-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
The canonical SMILES for N-[2-[3-methoxy-4-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid is CCCN(CCC)CCc1ccc(OCCc2ccccc2)c(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[3-methoxy-4-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
The InChIKey is XNUXPIAPBUDRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2.C2H2O4/c1-4-15-24(16-5-2)17-13-21-11-12-22(23(19-21)25-3)26-18-14-20-9-7-6-8-10-20;3-1(4)2(5)6/h6-12,19H,4-5,13-18H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[3-methoxy-4-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
N-[2-[3-methoxy-4-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid has a molecular weight of 445.56 g/mol, XLogP of 4.14, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-methoxy-4-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid is sourced from PubChem (CID 18986866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).