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

C25H34ClNO6 — CID 18986872

IUPACN-[2-[3-[2-(3-chlorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
SMILESCCCN(CCC)CCc1ccc(OC)c(OCCc2cccc(Cl)c2)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H32ClNO2.C2H2O4/c1-4-13-25(14-5-2)15-11-20-9-10-22(26-3)23(18-20)27-16-12-19-7-6-8-21(24)17-19;3-1(4)2(5)6/h6-10,17-18H,4-5,11-16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyRPTPXJOKAYFSPX-UHFFFAOYSA-N
MW480.00 g/mol
LogP4.79
Rot. Bonds12

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

N-[2-[3-[2-(3-chlorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid (PubChem CID 18986872) has the molecular formula C25H34ClNO6 and a molecular weight of 480.00 g/mol. Its IUPAC name is N-[2-[3-[2-(3-chlorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[3-[2-(3-chlorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
PubChem CID18986872
Molecular FormulaC25H34ClNO6
Molecular Weight480.00 g/mol
Exact Mass479.21
IUPAC NameN-[2-[3-[2-(3-chlorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
SMILESCCCN(CCC)CCc1ccc(OC)c(OCCc2cccc(Cl)c2)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H32ClNO2.C2H2O4/c1-4-13-25(14-5-2)15-11-20-9-10-22(26-3)23(18-20)27-16-12-19-7-6-8-21(24)17-19;3-1(4)2(5)6/h6-10,17-18H,4-5,11-16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyRPTPXJOKAYFSPX-UHFFFAOYSA-N
XLogP4.79
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.00
LogP ≤ 54.79
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

4-Methoxy-3-(2-phenylethoxy)-N,N-dipropylbenzeneethanamine hydrochloride (1:1)
CID 9952420
N-[2-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986926
4-[5-(4-Allyl-2-methoxyphenoxy)pentyl]morpholine
CID 3244531
2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
CID 10646359
2-[2-[(2,6-dichlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
CID 10742832
N-[2-[3-methoxy-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986836
N-n-hexyl-N-n-propyl-2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethylamine hydrochloride
CID 18986837
N-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986840
N-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986854
N-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986865
N-[2-[3-methoxy-4-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986866
5-[2-(Dipropylamino)ethyl]-2-(2-phenylethoxy)phenol;hydrochloride
CID 18986869

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(3-chlorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
The IUPAC name of N-[2-[3-[2-(3-chlorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid (CID 18986872) is N-[2-[3-[2-(3-chlorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[3-[2-(3-chlorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
The canonical SMILES for N-[2-[3-[2-(3-chlorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid is CCCN(CCC)CCc1ccc(OC)c(OCCc2cccc(Cl)c2)c1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[3-[2-(3-chlorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
The InChIKey is RPTPXJOKAYFSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClNO2.C2H2O4/c1-4-13-25(14-5-2)15-11-20-9-10-22(26-3)23(18-20)27-16-12-19-7-6-8-21(24)17-19;3-1(4)2(5)6/h6-10,17-18H,4-5,11-16H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[3-[2-(3-chlorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
N-[2-[3-[2-(3-chlorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid has a molecular weight of 480.00 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(3-chlorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid is sourced from PubChem (CID 18986872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).