tert-butyl N-[6-[[[2-(1-methyltetrazol-5-yl)phenyl]methylideneamino]oxymethyl]-2-pyridinyl]carbamate

C20H23N7O3 — CID 173494818

IUPACtert-butyl N-[6-[[[2-(1-methyltetrazol-5-yl)phenyl]methylideneamino]oxymethyl]-2-pyridinyl]carbamate
SMILESCn1nnnc1-c1ccccc1C=NOCc1cccc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C20H23N7O3/c1-20(2,3)30-19(28)23-17-11-7-9-15(22-17)13-29-21-12-14-8-5-6-10-16(14)18-24-25-26-27(18)4/h5-12H,13H2,1-4H3,(H,22,23,28)
InChIKeyDYGYOUPHVUUVOZ-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.17
Rot. Bonds6

About tert-butyl N-[6-[[[2-(1-methyltetrazol-5-yl)phenyl]methylideneamino]oxymethyl]-2-pyridinyl]carbamate

tert-butyl N-[6-[[[2-(1-methyltetrazol-5-yl)phenyl]methylideneamino]oxymethyl]-2-pyridinyl]carbamate (PubChem CID 173494818) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is tert-butyl N-[6-[[[2-(1-methyltetrazol-5-yl)phenyl]methylideneamino]oxymethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[[2-(1-methyltetrazol-5-yl)phenyl]methylideneamino]oxymethyl]-2-pyridinyl]carbamate
PubChem CID173494818
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Nametert-butyl N-[6-[[[2-(1-methyltetrazol-5-yl)phenyl]methylideneamino]oxymethyl]-2-pyridinyl]carbamate
SMILESCn1nnnc1-c1ccccc1C=NOCc1cccc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C20H23N7O3/c1-20(2,3)30-19(28)23-17-11-7-9-15(22-17)13-29-21-12-14-8-5-6-10-16(14)18-24-25-26-27(18)4/h5-12H,13H2,1-4H3,(H,22,23,28)
InChIKeyDYGYOUPHVUUVOZ-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
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

tert-butyl N-[6-[[[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 123503654
tert-butyl N-[6-[[(E)-[(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 131741639
2-(1,3-dioxan-2-yl)propan-2-yl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 89272891
tert-butyl N-[6-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 137071321
tert-butyl N-[6-(2-hydroxyethyl)-2-pyridinyl]carbamate
CID 22347558
tert-butyl N-[6-[(dimethylamino)methyl]-2-pyridinyl]carbamate
CID 178156276
tert-butyl N-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-pyridinyl]carbamate
CID 140879192
(1-ethoxycyclopropyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 89272899
tert-butyl N-[6-[(pyridin-2-ylmethylamino)methyl]-2-pyridinyl]carbamate
CID 166911253
5-methoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]pentanamide
CID 89272878
(4-methyloxan-4-yl) N-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 123423572
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 19349079

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[[2-(1-methyltetrazol-5-yl)phenyl]methylideneamino]oxymethyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[[2-(1-methyltetrazol-5-yl)phenyl]methylideneamino]oxymethyl]-2-pyridinyl]carbamate (CID 173494818) is tert-butyl N-[6-[[[2-(1-methyltetrazol-5-yl)phenyl]methylideneamino]oxymethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[[2-(1-methyltetrazol-5-yl)phenyl]methylideneamino]oxymethyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[[2-(1-methyltetrazol-5-yl)phenyl]methylideneamino]oxymethyl]-2-pyridinyl]carbamate is Cn1nnnc1-c1ccccc1C=NOCc1cccc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[6-[[[2-(1-methyltetrazol-5-yl)phenyl]methylideneamino]oxymethyl]-2-pyridinyl]carbamate?
The InChIKey is DYGYOUPHVUUVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-20(2,3)30-19(28)23-17-11-7-9-15(22-17)13-29-21-12-14-8-5-6-10-16(14)18-24-25-26-27(18)4/h5-12H,13H2,1-4H3,(H,22,23,28).
What are the key properties of tert-butyl N-[6-[[[2-(1-methyltetrazol-5-yl)phenyl]methylideneamino]oxymethyl]-2-pyridinyl]carbamate?
tert-butyl N-[6-[[[2-(1-methyltetrazol-5-yl)phenyl]methylideneamino]oxymethyl]-2-pyridinyl]carbamate has a molecular weight of 409.45 g/mol, XLogP of 3.17, 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-[[[2-(1-methyltetrazol-5-yl)phenyl]methylideneamino]oxymethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 173494818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).