tert-butyl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

C20H23N7O3 — CID 56945144

IUPACtert-butyl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
SMILESCn1nnnc1/C(=N\OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1
InChIInChI=1S/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12H,13H2,1-4H3,(H,21,22,28)/b24-17-
InChIKeyURHWNXDZOULUHC-ULJHMMPZSA-N
MW409.45 g/mol
LogP2.92
Rot. Bonds6

About tert-butyl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

tert-butyl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (PubChem CID 56945144) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is tert-butyl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
PubChem CID56945144
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Nametert-butyl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
SMILESCn1nnnc1/C(=N\OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1
InChIInChI=1S/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12H,13H2,1-4H3,(H,21,22,28)/b24-17-
InChIKeyURHWNXDZOULUHC-ULJHMMPZSA-N
XLogP2.92
TPSA116.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

benzyl N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate
CID 153524552
6-{[({[2-fluoro-3-(trifluoromethyl)phenyl](1-methyl-1H-tetrazol-5-yl)methylidene}amino)oxy]methyl}pyridin-2-amine
CID 86647355
N-(6-{[({[2-fluoro-3-(trifluoromethyl)phenyl](1-methyl-1H-tetrazol-5-yl)methylidene}amino)oxy]methyl}pyridin-2-yl)hexanamide
CID 86647356
N-[6-[[(E)-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]hexanamide
CID 87452072
(1-ethoxy-2,2,2-trifluoroethyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-yl]carbamate
CID 89272839
2,2-diethoxy-N-[6-[[(Z)-[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]acetamide
CID 89272843
(1,1,1-trifluoro-2-methoxypropan-2-yl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 89272865
2,2-diethoxy-N-[6-[[(Z)-[(3-fluorophenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]acetamide
CID 89272866
5-fluoro-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-1,3-dioxane-2-carboxamide
CID 89272898
2-ethoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-yl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 89282645
(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-yl]carbamate
CID 89282741
3-(2-fluorophenyl)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 89415104

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (CID 56945144) is tert-butyl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is Cn1nnnc1/C(=N\OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1.
What is the InChIKey of tert-butyl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The InChIKey is URHWNXDZOULUHC-ULJHMMPZSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12H,13H2,1-4H3,(H,21,22,28)/b24-17-.
What are the key properties of tert-butyl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
tert-butyl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate has a molecular weight of 409.45 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 56945144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).