N-[[3-[(Z)-N-methoxy-C-phenylcarbonimidoyl]phenyl]methyl]-4-(2H-tetrazol-5-ylmethyl)aniline

C23H22N6O — CID 88581719

IUPACN-[[3-[(Z)-N-methoxy-C-phenylcarbonimidoyl]phenyl]methyl]-4-(2H-tetrazol-5-ylmethyl)aniline
SMILESCO/N=C(/c1ccccc1)c1cccc(CNc2ccc(Cc3nn[nH]n3)cc2)c1
InChIInChI=1S/C23H22N6O/c1-30-27-23(19-7-3-2-4-8-19)20-9-5-6-18(14-20)16-24-21-12-10-17(11-13-21)15-22-25-28-29-26-22/h2-14,24H,15-16H2,1H3,(H,25,26,28,29)/b27-23-
InChIKeyHIOIHLPYVHTBAK-VYIQYICTSA-N
MW398.47 g/mol
LogP3.80
Rot. Bonds8

About N-[[3-[(Z)-N-methoxy-C-phenylcarbonimidoyl]phenyl]methyl]-4-(2H-tetrazol-5-ylmethyl)aniline

N-[[3-[(Z)-N-methoxy-C-phenylcarbonimidoyl]phenyl]methyl]-4-(2H-tetrazol-5-ylmethyl)aniline (PubChem CID 88581719) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is N-[[3-[(Z)-N-methoxy-C-phenylcarbonimidoyl]phenyl]methyl]-4-(2H-tetrazol-5-ylmethyl)aniline.

Molecular Properties

Compound NameN-[[3-[(Z)-N-methoxy-C-phenylcarbonimidoyl]phenyl]methyl]-4-(2H-tetrazol-5-ylmethyl)aniline
PubChem CID88581719
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC NameN-[[3-[(Z)-N-methoxy-C-phenylcarbonimidoyl]phenyl]methyl]-4-(2H-tetrazol-5-ylmethyl)aniline
SMILESCO/N=C(/c1ccccc1)c1cccc(CNc2ccc(Cc3nn[nH]n3)cc2)c1
InChIInChI=1S/C23H22N6O/c1-30-27-23(19-7-3-2-4-8-19)20-9-5-6-18(14-20)16-24-21-12-10-17(11-13-21)15-22-25-28-29-26-22/h2-14,24H,15-16H2,1H3,(H,25,26,28,29)/b27-23-
InChIKeyHIOIHLPYVHTBAK-VYIQYICTSA-N
XLogP3.80
TPSA88.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(Z)-N-methoxy-C-phenylcarbonimidoyl]phenyl]methyl]-4-(2H-tetrazol-5-ylmethyl)aniline?
The IUPAC name of N-[[3-[(Z)-N-methoxy-C-phenylcarbonimidoyl]phenyl]methyl]-4-(2H-tetrazol-5-ylmethyl)aniline (CID 88581719) is N-[[3-[(Z)-N-methoxy-C-phenylcarbonimidoyl]phenyl]methyl]-4-(2H-tetrazol-5-ylmethyl)aniline.
What is the SMILES notation for N-[[3-[(Z)-N-methoxy-C-phenylcarbonimidoyl]phenyl]methyl]-4-(2H-tetrazol-5-ylmethyl)aniline?
The canonical SMILES for N-[[3-[(Z)-N-methoxy-C-phenylcarbonimidoyl]phenyl]methyl]-4-(2H-tetrazol-5-ylmethyl)aniline is CO/N=C(/c1ccccc1)c1cccc(CNc2ccc(Cc3nn[nH]n3)cc2)c1.
What is the InChIKey of N-[[3-[(Z)-N-methoxy-C-phenylcarbonimidoyl]phenyl]methyl]-4-(2H-tetrazol-5-ylmethyl)aniline?
The InChIKey is HIOIHLPYVHTBAK-VYIQYICTSA-N. The full InChI is InChI=1S/C23H22N6O/c1-30-27-23(19-7-3-2-4-8-19)20-9-5-6-18(14-20)16-24-21-12-10-17(11-13-21)15-22-25-28-29-26-22/h2-14,24H,15-16H2,1H3,(H,25,26,28,29)/b27-23-.
What are the key properties of N-[[3-[(Z)-N-methoxy-C-phenylcarbonimidoyl]phenyl]methyl]-4-(2H-tetrazol-5-ylmethyl)aniline?
N-[[3-[(Z)-N-methoxy-C-phenylcarbonimidoyl]phenyl]methyl]-4-(2H-tetrazol-5-ylmethyl)aniline has a molecular weight of 398.47 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(Z)-N-methoxy-C-phenylcarbonimidoyl]phenyl]methyl]-4-(2H-tetrazol-5-ylmethyl)aniline is sourced from PubChem (CID 88581719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).