4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride

C21H25ClN4O2 — CID 120892792

IUPAC4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride
SMILESCC(C)(C)CNC(=O)c1ccc(-c2nc(-c3ccc(CN)cc3)no2)cc1.Cl
InChIInChI=1S/C21H24N4O2.ClH/c1-21(2,3)13-23-19(26)16-8-10-17(11-9-16)20-24-18(25-27-20)15-6-4-14(12-22)5-7-15;/h4-11H,12-13,22H2,1-3H3,(H,23,26);1H
InChIKeyFTASOKBKBBIEAP-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.06
Rot. Bonds5

About 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride

4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride (PubChem CID 120892792) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride
PubChem CID120892792
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride
SMILESCC(C)(C)CNC(=O)c1ccc(-c2nc(-c3ccc(CN)cc3)no2)cc1.Cl
InChIInChI=1S/C21H24N4O2.ClH/c1-21(2,3)13-23-19(26)16-8-10-17(11-9-16)20-24-18(25-27-20)15-6-4-14(12-22)5-7-15;/h4-11H,12-13,22H2,1-3H3,(H,23,26);1H
InChIKeyFTASOKBKBBIEAP-UHFFFAOYSA-N
XLogP4.06
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-3-propan-2-ylurea;hydrochloride
CID 120893284
3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)-N-methylbenzamide
CID 120892501
[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
CID 28527543
N-[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-2,2-dimethylpropanamide;hydrochloride
CID 120893398
4-(aminomethyl)-N-(2-methyl-2-methylsulfanylpropyl)benzamide
CID 115734394
3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylbenzamide;hydrochloride
CID 120892680
4-(aminomethyl)-N-[2-(4-ethylphenyl)-2-methylpropyl]benzamide;hydrochloride
CID 119334153
4-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 106147923
N-(2-ethyl-2-hydroxybutyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 111463535
N-(2-amino-2-methylpropyl)-4-(1,2,4-oxadiazol-3-yl)benzamide;hydrochloride
CID 119629349
[4-[5-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
CID 120893278
3,5-bis[4-(4-tert-butylphenyl)phenyl]-1,2,4-oxadiazole
CID 23379869

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride?
The IUPAC name of 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride (CID 120892792) is 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride.
What is the SMILES notation for 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride?
The canonical SMILES for 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride is CC(C)(C)CNC(=O)c1ccc(-c2nc(-c3ccc(CN)cc3)no2)cc1.Cl.
What is the InChIKey of 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride?
The InChIKey is FTASOKBKBBIEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.ClH/c1-21(2,3)13-23-19(26)16-8-10-17(11-9-16)20-24-18(25-27-20)15-6-4-14(12-22)5-7-15;/h4-11H,12-13,22H2,1-3H3,(H,23,26);1H.
What are the key properties of 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride?
4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride has a molecular weight of 400.91 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 120892792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).