N-[2-[[2-[(1-naphthalen-1-yltetrazol-5-yl)amino]acetyl]amino]phenyl]methanimine oxide

C20H17N7O2 — CID 5275111

IUPACN-[2-[[2-[(1-naphthalen-1-yltetrazol-5-yl)amino]acetyl]amino]phenyl]methanimine oxide
SMILESC=[N+]([O-])c1ccccc1NC(=O)CNc1nnnn1-c1cccc2ccccc12
InChIInChI=1S/C20H17N7O2/c1-26(29)18-11-5-4-10-16(18)22-19(28)13-21-20-23-24-25-27(20)17-12-6-8-14-7-2-3-9-15(14)17/h2-12H,1,13H2,(H,22,28)(H,21,23,25)
InChIKeyLIZYRJDCMKMLON-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.71
Rot. Bonds6

About N-[2-[[2-[(1-naphthalen-1-yltetrazol-5-yl)amino]acetyl]amino]phenyl]methanimine oxide

N-[2-[[2-[(1-naphthalen-1-yltetrazol-5-yl)amino]acetyl]amino]phenyl]methanimine oxide (PubChem CID 5275111) has the molecular formula C20H17N7O2 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-[2-[[2-[(1-naphthalen-1-yltetrazol-5-yl)amino]acetyl]amino]phenyl]methanimine oxide.

Molecular Properties

Compound NameN-[2-[[2-[(1-naphthalen-1-yltetrazol-5-yl)amino]acetyl]amino]phenyl]methanimine oxide
PubChem CID5275111
Molecular FormulaC20H17N7O2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC NameN-[2-[[2-[(1-naphthalen-1-yltetrazol-5-yl)amino]acetyl]amino]phenyl]methanimine oxide
SMILESC=[N+]([O-])c1ccccc1NC(=O)CNc1nnnn1-c1cccc2ccccc12
InChIInChI=1S/C20H17N7O2/c1-26(29)18-11-5-4-10-16(18)22-19(28)13-21-20-23-24-25-27(20)17-12-6-8-14-7-2-3-9-15(14)17/h2-12H,1,13H2,(H,22,28)(H,21,23,25)
InChIKeyLIZYRJDCMKMLON-UHFFFAOYSA-N
XLogP2.71
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(1-naphthalen-1-yltetrazol-5-yl)amino]acetyl]amino]phenyl]methanimine oxide?
The IUPAC name of N-[2-[[2-[(1-naphthalen-1-yltetrazol-5-yl)amino]acetyl]amino]phenyl]methanimine oxide (CID 5275111) is N-[2-[[2-[(1-naphthalen-1-yltetrazol-5-yl)amino]acetyl]amino]phenyl]methanimine oxide.
What is the SMILES notation for N-[2-[[2-[(1-naphthalen-1-yltetrazol-5-yl)amino]acetyl]amino]phenyl]methanimine oxide?
The canonical SMILES for N-[2-[[2-[(1-naphthalen-1-yltetrazol-5-yl)amino]acetyl]amino]phenyl]methanimine oxide is C=[N+]([O-])c1ccccc1NC(=O)CNc1nnnn1-c1cccc2ccccc12.
What is the InChIKey of N-[2-[[2-[(1-naphthalen-1-yltetrazol-5-yl)amino]acetyl]amino]phenyl]methanimine oxide?
The InChIKey is LIZYRJDCMKMLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2/c1-26(29)18-11-5-4-10-16(18)22-19(28)13-21-20-23-24-25-27(20)17-12-6-8-14-7-2-3-9-15(14)17/h2-12H,1,13H2,(H,22,28)(H,21,23,25).
What are the key properties of N-[2-[[2-[(1-naphthalen-1-yltetrazol-5-yl)amino]acetyl]amino]phenyl]methanimine oxide?
N-[2-[[2-[(1-naphthalen-1-yltetrazol-5-yl)amino]acetyl]amino]phenyl]methanimine oxide has a molecular weight of 387.40 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(1-naphthalen-1-yltetrazol-5-yl)amino]acetyl]amino]phenyl]methanimine oxide is sourced from PubChem (CID 5275111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).