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

C22H26N4O2 — CID 120892501

IUPAC3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)-N-methylbenzamide
SMILESCN(CC(C)(C)C)C(=O)c1cccc(-c2nc(-c3ccc(CN)cc3)no2)c1
InChIInChI=1S/C22H26N4O2/c1-22(2,3)14-26(4)21(27)18-7-5-6-17(12-18)20-24-19(25-28-20)16-10-8-15(13-23)9-11-16/h5-12H,13-14,23H2,1-4H3
InChIKeyYZOSZSBYTIRIKO-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.98
Rot. Bonds5

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

3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)-N-methylbenzamide (PubChem CID 120892501) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)-N-methylbenzamide
PubChem CID120892501
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)-N-methylbenzamide
SMILESCN(CC(C)(C)C)C(=O)c1cccc(-c2nc(-c3ccc(CN)cc3)no2)c1
InChIInChI=1S/C22H26N4O2/c1-22(2,3)14-26(4)21(27)18-7-5-6-17(12-18)20-24-19(25-28-20)16-10-8-15(13-23)9-11-16/h5-12H,13-14,23H2,1-4H3
InChIKeyYZOSZSBYTIRIKO-UHFFFAOYSA-N
XLogP3.98
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylbenzamide;hydrochloride
CID 120892680
N-(3-amino-2,2-dimethylpropyl)-3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide;hydrochloride
CID 119655283
4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride
CID 120892792
[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
CID 28527543
methyl 3-[3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 130232199
2-[[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoyl]-methylamino]acetic acid
CID 119346450
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 44621438
N-(2-phenylethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 20973301
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-N-methylbenzamide
CID 120862262
N-[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-2,2-dimethylpropanamide;hydrochloride
CID 120893398
N-[(4-methoxyphenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 20973291
N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8835651

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)-N-methylbenzamide?
The IUPAC name of 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)-N-methylbenzamide (CID 120892501) is 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)-N-methylbenzamide.
What is the SMILES notation for 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)-N-methylbenzamide?
The canonical SMILES for 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)-N-methylbenzamide is CN(CC(C)(C)C)C(=O)c1cccc(-c2nc(-c3ccc(CN)cc3)no2)c1.
What is the InChIKey of 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)-N-methylbenzamide?
The InChIKey is YZOSZSBYTIRIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-22(2,3)14-26(4)21(27)18-7-5-6-17(12-18)20-24-19(25-28-20)16-10-8-15(13-23)9-11-16/h5-12H,13-14,23H2,1-4H3.
What are the key properties of 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)-N-methylbenzamide?
3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)-N-methylbenzamide has a molecular weight of 378.48 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)-N-methylbenzamide is sourced from PubChem (CID 120892501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).