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

C22H27ClN4O2 — CID 120892680

IUPAC3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylbenzamide;hydrochloride
SMILESCCCN(CCC)C(=O)c1cccc(-c2nc(-c3ccc(CN)cc3)no2)c1.Cl
InChIInChI=1S/C22H26N4O2.ClH/c1-3-12-26(13-4-2)22(27)19-7-5-6-18(14-19)21-24-20(25-28-21)17-10-8-16(15-23)9-11-17;/h5-11,14H,3-4,12-13,15,23H2,1-2H3;1H
InChIKeyMZDYYGNXXIUCIJ-UHFFFAOYSA-N
MW414.94 g/mol
LogP4.55
Rot. Bonds8

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

3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylbenzamide;hydrochloride (PubChem CID 120892680) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylbenzamide;hydrochloride
PubChem CID120892680
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC Name3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylbenzamide;hydrochloride
SMILESCCCN(CCC)C(=O)c1cccc(-c2nc(-c3ccc(CN)cc3)no2)c1.Cl
InChIInChI=1S/C22H26N4O2.ClH/c1-3-12-26(13-4-2)22(27)19-7-5-6-18(14-19)21-24-20(25-28-21)17-10-8-16(15-23)9-11-17;/h5-11,14H,3-4,12-13,15,23H2,1-2H3;1H
InChIKeyMZDYYGNXXIUCIJ-UHFFFAOYSA-N
XLogP4.55
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 54.55
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-(2,2-dimethylpropyl)-N-methylbenzamide
CID 120892501
[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
CID 28527543
3-fluoro-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-N-propylbenzamide
CID 83281960
3-(aminomethyl)-N,N-dibutylbenzamide
CID 28982335
4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride
CID 120892792
N-(2-phenylethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 20973301
methyl 3-[3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 130232199
(2S)-2-amino-3-[4-[5-[3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
CID 164571329
1-[[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-3-propan-2-ylurea;hydrochloride
CID 120893284
N-[(4-methoxyphenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 20973291
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 44621438
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-N-methylbenzamide
CID 120862262

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylbenzamide;hydrochloride?
The IUPAC name of 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylbenzamide;hydrochloride (CID 120892680) is 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylbenzamide;hydrochloride.
What is the SMILES notation for 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylbenzamide;hydrochloride?
The canonical SMILES for 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylbenzamide;hydrochloride is CCCN(CCC)C(=O)c1cccc(-c2nc(-c3ccc(CN)cc3)no2)c1.Cl.
What is the InChIKey of 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylbenzamide;hydrochloride?
The InChIKey is MZDYYGNXXIUCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2.ClH/c1-3-12-26(13-4-2)22(27)19-7-5-6-18(14-19)21-24-20(25-28-21)17-10-8-16(15-23)9-11-17;/h5-11,14H,3-4,12-13,15,23H2,1-2H3;1H.
What are the key properties of 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylbenzamide;hydrochloride?
3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylbenzamide;hydrochloride has a molecular weight of 414.94 g/mol, XLogP of 4.55, 8 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,N-dipropylbenzamide;hydrochloride is sourced from PubChem (CID 120892680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).