N-[2-[4-(aminomethyl)phenyl]-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride

C20H23ClN4O3 — CID 138586563

IUPACN-[2-[4-(aminomethyl)phenyl]-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride
SMILESCOc1cccc(-c2nnc(C(Cc3ccc(CN)cc3)NC(C)=O)o2)c1.Cl
InChIInChI=1S/C20H22N4O3.ClH/c1-13(25)22-18(10-14-6-8-15(12-21)9-7-14)20-24-23-19(27-20)16-4-3-5-17(11-16)26-2;/h3-9,11,18H,10,12,21H2,1-2H3,(H,22,25);1H
InChIKeyRAWWIGXXTSDBPE-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.05
Rot. Bonds7

About N-[2-[4-(aminomethyl)phenyl]-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride

N-[2-[4-(aminomethyl)phenyl]-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride (PubChem CID 138586563) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is N-[2-[4-(aminomethyl)phenyl]-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-(aminomethyl)phenyl]-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride
PubChem CID138586563
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC NameN-[2-[4-(aminomethyl)phenyl]-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride
SMILESCOc1cccc(-c2nnc(C(Cc3ccc(CN)cc3)NC(C)=O)o2)c1.Cl
InChIInChI=1S/C20H22N4O3.ClH/c1-13(25)22-18(10-14-6-8-15(12-21)9-7-14)20-24-23-19(27-20)16-4-3-5-17(11-16)26-2;/h3-9,11,18H,10,12,21H2,1-2H3,(H,22,25);1H
InChIKeyRAWWIGXXTSDBPE-UHFFFAOYSA-N
XLogP3.05
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-cyanophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]acetamide
CID 138586480
2-[5-[(1S)-1-acetamido-2-[4-(aminomethyl)phenyl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylpropanamide
CID 138601422
1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62858269
methyl 5-(3-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619027
N-[2-(3-ethylphenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclohexanecarboxamide
CID 159346001
N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide
CID 138586612
N-[(1S)-1-(5-ethylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-3-methoxybenzamide
CID 9185776
[4-(3-methoxyphenyl)phenyl]methanamine;hydrochloride
CID 71432523
ethyl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-oxoacetate
CID 110320032
N-[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propanamide
CID 110321801
N-(4-acetamidophenyl)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334977
2-amino-3-[4-(3-methoxyphenyl)phenyl]propanoic acid
CID 12968475

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(aminomethyl)phenyl]-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride?
The IUPAC name of N-[2-[4-(aminomethyl)phenyl]-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride (CID 138586563) is N-[2-[4-(aminomethyl)phenyl]-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-[4-(aminomethyl)phenyl]-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-[4-(aminomethyl)phenyl]-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride is COc1cccc(-c2nnc(C(Cc3ccc(CN)cc3)NC(C)=O)o2)c1.Cl.
What is the InChIKey of N-[2-[4-(aminomethyl)phenyl]-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride?
The InChIKey is RAWWIGXXTSDBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3.ClH/c1-13(25)22-18(10-14-6-8-15(12-21)9-7-14)20-24-23-19(27-20)16-4-3-5-17(11-16)26-2;/h3-9,11,18H,10,12,21H2,1-2H3,(H,22,25);1H.
What are the key properties of N-[2-[4-(aminomethyl)phenyl]-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride?
N-[2-[4-(aminomethyl)phenyl]-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride has a molecular weight of 402.88 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(aminomethyl)phenyl]-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride is sourced from PubChem (CID 138586563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).