N'-(4-nitrophenyl)-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine

C22H21N7O3 — CID 17212362

IUPACN'-(4-nitrophenyl)-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNCc2cccc(Oc3nnnn3-c3ccccc3)c2)cc1
InChIInChI=1S/C22H21N7O3/c30-29(31)20-11-9-18(10-12-20)24-14-13-23-16-17-5-4-8-21(15-17)32-22-25-26-27-28(22)19-6-2-1-3-7-19/h1-12,15,23-24H,13-14,16H2
InChIKeyIBZXAIXDYMYMSY-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.56
Rot. Bonds10

About N'-(4-nitrophenyl)-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine

N'-(4-nitrophenyl)-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine (PubChem CID 17212362) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is N'-(4-nitrophenyl)-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4-nitrophenyl)-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine
PubChem CID17212362
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC NameN'-(4-nitrophenyl)-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNCc2cccc(Oc3nnnn3-c3ccccc3)c2)cc1
InChIInChI=1S/C22H21N7O3/c30-29(31)20-11-9-18(10-12-20)24-14-13-23-16-17-5-4-8-21(15-17)32-22-25-26-27-28(22)19-6-2-1-3-7-19/h1-12,15,23-24H,13-14,16H2
InChIKeyIBZXAIXDYMYMSY-UHFFFAOYSA-N
XLogP3.56
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]aniline
CID 66539007
N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine
CID 17206261
5-(3-nitrophenoxy)-1-phenyltetrazole
CID 2833287
3-methoxy-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine
CID 17206385
N',N'-diethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dihydrochloride
CID 17216139
4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid
CID 17206285
N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212372
ethyl 4-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoate
CID 66539015
2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride
CID 17206272
1-phenyl-2-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]ethanol;hydrochloride
CID 17206286
N-[(2-methoxyphenyl)methyl]-1-[3-(1-phenyltetrazol-5-yl)oxyphenyl]methanamine;hydrochloride
CID 17206380
1-[3-(1-phenyltetrazol-5-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17206254

Frequently Asked Questions

What is the IUPAC name of N'-(4-nitrophenyl)-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-(4-nitrophenyl)-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine (CID 17212362) is N'-(4-nitrophenyl)-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(4-nitrophenyl)-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-(4-nitrophenyl)-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNCc2cccc(Oc3nnnn3-c3ccccc3)c2)cc1.
What is the InChIKey of N'-(4-nitrophenyl)-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine?
The InChIKey is IBZXAIXDYMYMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3/c30-29(31)20-11-9-18(10-12-20)24-14-13-23-16-17-5-4-8-21(15-17)32-22-25-26-27-28(22)19-6-2-1-3-7-19/h1-12,15,23-24H,13-14,16H2.
What are the key properties of N'-(4-nitrophenyl)-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine?
N'-(4-nitrophenyl)-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine has a molecular weight of 431.46 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-nitrophenyl)-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 17212362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).