N',N'-diethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dihydrochloride

C20H28Cl2N6O — CID 17216139

IUPACN',N'-diethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCNCc1cccc(Oc2nnnn2-c2ccccc2)c1.Cl.Cl
InChIInChI=1S/C20H26N6O.2ClH/c1-3-25(4-2)14-13-21-16-17-9-8-12-19(15-17)27-20-22-23-24-26(20)18-10-6-5-7-11-18;;/h5-12,15,21H,3-4,13-14,16H2,1-2H3;2*1H
InChIKeyDPCKGDMOVMVKSP-UHFFFAOYSA-N
MW439.39 g/mol
LogP3.73
Rot. Bonds10

About N',N'-diethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dihydrochloride

N',N'-diethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dihydrochloride (PubChem CID 17216139) has the molecular formula C20H28Cl2N6O and a molecular weight of 439.39 g/mol. Its IUPAC name is N',N'-diethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-diethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dihydrochloride
PubChem CID17216139
Molecular FormulaC20H28Cl2N6O
Molecular Weight439.39 g/mol
Exact Mass438.17
IUPAC NameN',N'-diethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCNCc1cccc(Oc2nnnn2-c2ccccc2)c1.Cl.Cl
InChIInChI=1S/C20H26N6O.2ClH/c1-3-25(4-2)14-13-21-16-17-9-8-12-19(15-17)27-20-22-23-24-26(20)18-10-6-5-7-11-18;;/h5-12,15,21H,3-4,13-14,16H2,1-2H3;2*1H
InChIKeyDPCKGDMOVMVKSP-UHFFFAOYSA-N
XLogP3.73
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine
CID 17206261
3-methoxy-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine
CID 17206385
2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride
CID 17206272
N-[(2-methoxyphenyl)methyl]-1-[3-(1-phenyltetrazol-5-yl)oxyphenyl]methanamine;hydrochloride
CID 17206380
N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212372
1-phenyl-2-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]ethanol;hydrochloride
CID 17206286
2-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]butan-1-ol
CID 17206251
1-[3-(1-phenyltetrazol-5-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17206254
3-morpholin-4-yl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;dihydrochloride
CID 17213946
4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid
CID 17206285
1-phenyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine
CID 17206239
N'-(4-nitrophenyl)-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine
CID 17212362

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dihydrochloride?
The IUPAC name of N',N'-diethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dihydrochloride (CID 17216139) is N',N'-diethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N',N'-diethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N',N'-diethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dihydrochloride is CCN(CC)CCNCc1cccc(Oc2nnnn2-c2ccccc2)c1.Cl.Cl.
What is the InChIKey of N',N'-diethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dihydrochloride?
The InChIKey is DPCKGDMOVMVKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O.2ClH/c1-3-25(4-2)14-13-21-16-17-9-8-12-19(15-17)27-20-22-23-24-26(20)18-10-6-5-7-11-18;;/h5-12,15,21H,3-4,13-14,16H2,1-2H3;2*1H.
What are the key properties of N',N'-diethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dihydrochloride?
N',N'-diethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dihydrochloride has a molecular weight of 439.39 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 17216139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).