N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]propan-1-amine;hydrochloride

C21H26ClN3O4 — CID 22902345

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]propan-1-amine;hydrochloride
SMILESCOc1ccc(CCNCCCOc2noc(-c3ccccc3)n2)cc1OC.Cl
InChIInChI=1S/C21H25N3O4.ClH/c1-25-18-10-9-16(15-19(18)26-2)11-13-22-12-6-14-27-21-23-20(28-24-21)17-7-4-3-5-8-17;/h3-5,7-10,15,22H,6,11-14H2,1-2H3;1H
InChIKeyYZHXJKODSBVMHL-UHFFFAOYSA-N
MW419.91 g/mol
LogP3.78
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]propan-1-amine;hydrochloride

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]propan-1-amine;hydrochloride (PubChem CID 22902345) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]propan-1-amine;hydrochloride
PubChem CID22902345
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]propan-1-amine;hydrochloride
SMILESCOc1ccc(CCNCCCOc2noc(-c3ccccc3)n2)cc1OC.Cl
InChIInChI=1S/C21H25N3O4.ClH/c1-25-18-10-9-16(15-19(18)26-2)11-13-22-12-6-14-27-21-23-20(28-24-21)17-7-4-3-5-8-17;/h3-5,7-10,15,22H,6,11-14H2,1-2H3;1H
InChIKeyYZHXJKODSBVMHL-UHFFFAOYSA-N
XLogP3.78
TPSA78.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 50837756
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropane-1,3-diamine
CID 19926627
N'-[2-(3,4-dichlorophenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;hydrochloride
CID 44522461
3-[1-(3,4-dimethoxyphenyl)-3-(2-methylpyrrol-2-yl)pentan-3-yl]oxy-5-phenyl-1,2,4-oxadiazole
CID 56996564
N-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride
CID 70044329
4-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]butanoic acid
CID 22902402
N-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 45047916
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111036916
methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 43377806
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide
CID 55684452
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9270064
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 50838999

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]propan-1-amine;hydrochloride?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]propan-1-amine;hydrochloride (CID 22902345) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]propan-1-amine;hydrochloride.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]propan-1-amine;hydrochloride?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]propan-1-amine;hydrochloride is COc1ccc(CCNCCCOc2noc(-c3ccccc3)n2)cc1OC.Cl.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]propan-1-amine;hydrochloride?
The InChIKey is YZHXJKODSBVMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4.ClH/c1-25-18-10-9-16(15-19(18)26-2)11-13-22-12-6-14-27-21-23-20(28-24-21)17-7-4-3-5-8-17;/h3-5,7-10,15,22H,6,11-14H2,1-2H3;1H.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]propan-1-amine;hydrochloride?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]propan-1-amine;hydrochloride has a molecular weight of 419.91 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]propan-1-amine;hydrochloride is sourced from PubChem (CID 22902345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).