(NE)-N-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]methylidene]hydroxylamine

C24H21N7O2 — CID 87686743

IUPAC(NE)-N-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]methylidene]hydroxylamine
SMILESCCOc1nc2cccc(/C=N/O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H21N7O2/c1-2-33-24-26-21-9-5-6-18(14-25-32)22(21)31(24)15-16-10-12-17(13-11-16)19-7-3-4-8-20(19)23-27-29-30-28-23/h3-14,32H,2,15H2,1H3,(H,27,28,29,30)/b25-14+
InChIKeyCSYRMNWRCPPDSO-AFUMVMLFSA-N
MW439.48 g/mol
LogP4.14
Rot. Bonds7

About (NE)-N-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]methylidene]hydroxylamine

(NE)-N-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]methylidene]hydroxylamine (PubChem CID 87686743) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is (NE)-N-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]methylidene]hydroxylamine
PubChem CID87686743
Molecular FormulaC24H21N7O2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name(NE)-N-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]methylidene]hydroxylamine
SMILESCCOc1nc2cccc(/C=N/O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H21N7O2/c1-2-33-24-26-21-9-5-6-18(14-25-32)22(21)31(24)15-16-10-12-17(13-11-16)19-7-3-4-8-20(19)23-27-29-30-28-23/h3-14,32H,2,15H2,1H3,(H,27,28,29,30)/b25-14+
InChIKeyCSYRMNWRCPPDSO-AFUMVMLFSA-N
XLogP4.14
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbaldehyde
CID 87687791
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
propanoyloxymethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962911
prop-2-enyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 69409519
[4-(nitrooxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 11307973
N-cyclohexyl-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
CID 90668151
[4-(nitrosoperoxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 58769090
2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
CID 90668145
benzyl 2-amino-3-methylbutanoate;2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 71502731
2-ethoxy-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid
CID 15291936
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
CID 162677037
2-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15225138

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]methylidene]hydroxylamine (CID 87686743) is (NE)-N-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]methylidene]hydroxylamine is CCOc1nc2cccc(/C=N/O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of (NE)-N-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]methylidene]hydroxylamine?
The InChIKey is CSYRMNWRCPPDSO-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H21N7O2/c1-2-33-24-26-21-9-5-6-18(14-25-32)22(21)31(24)15-16-10-12-17(13-11-16)19-7-3-4-8-20(19)23-27-29-30-28-23/h3-14,32H,2,15H2,1H3,(H,27,28,29,30)/b25-14+.
What are the key properties of (NE)-N-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]methylidene]hydroxylamine?
(NE)-N-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]methylidene]hydroxylamine has a molecular weight of 439.48 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 87686743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).