N'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N'-[(3,4-dichlorophenyl)methyl]-N,N-diethylethane-1,2-diamine;dihydrochloride

C17H27Cl4N5O — CID 120752745

IUPACN'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N'-[(3,4-dichlorophenyl)methyl]-N,N-diethylethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCN(Cc1ccc(Cl)c(Cl)c1)Cc1noc(CN)n1.Cl.Cl
InChIInChI=1S/C17H25Cl2N5O.2ClH/c1-3-23(4-2)7-8-24(12-16-21-17(10-20)25-22-16)11-13-5-6-14(18)15(19)9-13;;/h5-6,9H,3-4,7-8,10-12,20H2,1-2H3;2*1H
InChIKeySMEMNMVQFPADDA-UHFFFAOYSA-N
MW459.25 g/mol
LogP4.02
Rot. Bonds10

About N'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N'-[(3,4-dichlorophenyl)methyl]-N,N-diethylethane-1,2-diamine;dihydrochloride

N'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N'-[(3,4-dichlorophenyl)methyl]-N,N-diethylethane-1,2-diamine;dihydrochloride (PubChem CID 120752745) has the molecular formula C17H27Cl4N5O and a molecular weight of 459.25 g/mol. Its IUPAC name is N'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N'-[(3,4-dichlorophenyl)methyl]-N,N-diethylethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N'-[(3,4-dichlorophenyl)methyl]-N,N-diethylethane-1,2-diamine;dihydrochloride
PubChem CID120752745
Molecular FormulaC17H27Cl4N5O
Molecular Weight459.25 g/mol
Exact Mass457.10
IUPAC NameN'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N'-[(3,4-dichlorophenyl)methyl]-N,N-diethylethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCN(Cc1ccc(Cl)c(Cl)c1)Cc1noc(CN)n1.Cl.Cl
InChIInChI=1S/C17H25Cl2N5O.2ClH/c1-3-23(4-2)7-8-24(12-16-21-17(10-20)25-22-16)11-13-5-6-14(18)15(19)9-13;;/h5-6,9H,3-4,7-8,10-12,20H2,1-2H3;2*1H
InChIKeySMEMNMVQFPADDA-UHFFFAOYSA-N
XLogP4.02
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.25
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N'-[(3,4-dichlorophenyl)methyl]-N,N-diethylethane-1,2-diamine;dihydrochloride?
The IUPAC name of N'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N'-[(3,4-dichlorophenyl)methyl]-N,N-diethylethane-1,2-diamine;dihydrochloride (CID 120752745) is N'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N'-[(3,4-dichlorophenyl)methyl]-N,N-diethylethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N'-[(3,4-dichlorophenyl)methyl]-N,N-diethylethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N'-[(3,4-dichlorophenyl)methyl]-N,N-diethylethane-1,2-diamine;dihydrochloride is CCN(CC)CCN(Cc1ccc(Cl)c(Cl)c1)Cc1noc(CN)n1.Cl.Cl.
What is the InChIKey of N'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N'-[(3,4-dichlorophenyl)methyl]-N,N-diethylethane-1,2-diamine;dihydrochloride?
The InChIKey is SMEMNMVQFPADDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2N5O.2ClH/c1-3-23(4-2)7-8-24(12-16-21-17(10-20)25-22-16)11-13-5-6-14(18)15(19)9-13;;/h5-6,9H,3-4,7-8,10-12,20H2,1-2H3;2*1H.
What are the key properties of N'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N'-[(3,4-dichlorophenyl)methyl]-N,N-diethylethane-1,2-diamine;dihydrochloride?
N'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N'-[(3,4-dichlorophenyl)methyl]-N,N-diethylethane-1,2-diamine;dihydrochloride has a molecular weight of 459.25 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N'-[(3,4-dichlorophenyl)methyl]-N,N-diethylethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 120752745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).