N'-benzyl-N'-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride

C21H27ClN4O4 — CID 120842477

IUPACN'-benzyl-N'-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride
SMILESCOc1cc(-c2noc(CN(CCN)Cc3ccccc3)n2)cc(OC)c1OC.Cl
InChIInChI=1S/C21H26N4O4.ClH/c1-26-17-11-16(12-18(27-2)20(17)28-3)21-23-19(29-24-21)14-25(10-9-22)13-15-7-5-4-6-8-15;/h4-8,11-12H,9-10,13-14,22H2,1-3H3;1H
InChIKeyLKOIGKOLOYSNFG-UHFFFAOYSA-N
MW434.92 g/mol
LogP3.15
Rot. Bonds10

About N'-benzyl-N'-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride

N'-benzyl-N'-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride (PubChem CID 120842477) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is N'-benzyl-N'-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-benzyl-N'-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride
PubChem CID120842477
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC NameN'-benzyl-N'-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride
SMILESCOc1cc(-c2noc(CN(CCN)Cc3ccccc3)n2)cc(OC)c1OC.Cl
InChIInChI=1S/C21H26N4O4.ClH/c1-26-17-11-16(12-18(27-2)20(17)28-3)21-23-19(29-24-21)14-25(10-9-22)13-15-7-5-4-6-8-15;/h4-8,11-12H,9-10,13-14,22H2,1-3H3;1H
InChIKeyLKOIGKOLOYSNFG-UHFFFAOYSA-N
XLogP3.15
TPSA95.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propan-2-ol
CID 93181629
2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008116
1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol
CID 46015533
(2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]hex-5-en-2-ol
CID 93181627
(2R)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93181632
N'-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120872425
5-phenyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 4544688
N'-(2-phenylethyl)-N'-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]ethane-1,2-diamine
CID 120871549
2-[benzyl-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]ethanol
CID 42287027
1-(3,4-dimethoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 9058292
N',N'-dibenzylethane-1,2-diamine;hydrochloride
CID 6460674
3-[benzyl-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanamide
CID 34911157

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-benzyl-N'-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride (CID 120842477) is N'-benzyl-N'-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-benzyl-N'-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-benzyl-N'-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride is COc1cc(-c2noc(CN(CCN)Cc3ccccc3)n2)cc(OC)c1OC.Cl.
What is the InChIKey of N'-benzyl-N'-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride?
The InChIKey is LKOIGKOLOYSNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4.ClH/c1-26-17-11-16(12-18(27-2)20(17)28-3)21-23-19(29-24-21)14-25(10-9-22)13-15-7-5-4-6-8-15;/h4-8,11-12H,9-10,13-14,22H2,1-3H3;1H.
What are the key properties of N'-benzyl-N'-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride?
N'-benzyl-N'-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 434.92 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 120842477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).