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

C21H27ClN4O2 — CID 120912672

IUPACN'-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
SMILESCc1nc(COc2ccc(CN(CCN)CCc3ccccc3)cc2)no1.Cl
InChIInChI=1S/C21H26N4O2.ClH/c1-17-23-21(24-27-17)16-26-20-9-7-19(8-10-20)15-25(14-12-22)13-11-18-5-3-2-4-6-18;/h2-10H,11-16,22H2,1H3;1H
InChIKeyGPBBIQLFUNEIEW-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.38
Rot. Bonds10

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

N'-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride (PubChem CID 120912672) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is N'-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
PubChem CID120912672
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC NameN'-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
SMILESCc1nc(COc2ccc(CN(CCN)CCc3ccccc3)cc2)no1.Cl
InChIInChI=1S/C21H26N4O2.ClH/c1-17-23-21(24-27-17)16-26-20-9-7-19(8-10-20)15-25(14-12-22)13-11-18-5-3-2-4-6-18;/h2-10H,11-16,22H2,1H3;1H
InChIKeyGPBBIQLFUNEIEW-UHFFFAOYSA-N
XLogP3.38
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 54931053
N'-(2-phenylethyl)-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]ethane-1,2-diamine;dihydrochloride
CID 120871869
[1-[[benzyl-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]amino]methyl]cyclopropyl]methanol
CID 154756546
N'-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;dihydrochloride
CID 120872637
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]aniline
CID 50988182
N'-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120912627
1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]butan-2-amine
CID 54930573
N'-(2-phenylethyl)-N'-(quinolin-3-ylmethyl)ethane-1,2-diamine;hydrochloride
CID 120912617
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-2-phenylethanamine
CID 120750424
N-[[4-[[bis(2-phenylethyl)amino]methyl]phenyl]methyl]-2-phenyl-N-(2-phenylethyl)ethanamine
CID 59482591
3-methyl-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-5-phenylpent-2-enamide
CID 72689157
benzyl 2-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]acetate
CID 55473566

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride (CID 120912672) is N'-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride is Cc1nc(COc2ccc(CN(CCN)CCc3ccccc3)cc2)no1.Cl.
What is the InChIKey of N'-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride?
The InChIKey is GPBBIQLFUNEIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2.ClH/c1-17-23-21(24-27-17)16-26-20-9-7-19(8-10-20)15-25(14-12-22)13-11-18-5-3-2-4-6-18;/h2-10H,11-16,22H2,1H3;1H.
What are the key properties of N'-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride?
N'-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride has a molecular weight of 402.93 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 120912672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).