tert-butyl N-[6-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

C20H25N5O4 — CID 137071321

IUPACtert-butyl N-[6-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
SMILESC/N=C(NO)/C(=N/OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1
InChIInChI=1S/C20H25N5O4/c1-20(2,3)29-19(26)23-16-12-8-11-15(22-16)13-28-25-17(18(21-4)24-27)14-9-6-5-7-10-14/h5-12,27H,13H2,1-4H3,(H,21,24)(H,22,23,26)/b25-17+
InChIKeyPOQUJWCIFWNDKZ-KOEQRZSOSA-N
MW399.45 g/mol
LogP3.36
Rot. Bonds6

About tert-butyl N-[6-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

tert-butyl N-[6-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (PubChem CID 137071321) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is tert-butyl N-[6-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
PubChem CID137071321
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Nametert-butyl N-[6-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
SMILESC/N=C(NO)/C(=N/OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1
InChIInChI=1S/C20H25N5O4/c1-20(2,3)29-19(26)23-16-12-8-11-15(22-16)13-28-25-17(18(21-4)24-27)14-9-6-5-7-10-14/h5-12,27H,13H2,1-4H3,(H,21,24)(H,22,23,26)/b25-17+
InChIKeyPOQUJWCIFWNDKZ-KOEQRZSOSA-N
XLogP3.36
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate with MolForge

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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
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
tert-butyl N-[6-[[[2-(1-methyltetrazol-5-yl)phenyl]methylideneamino]oxymethyl]-2-pyridinyl]carbamate
CID 173494818
(4,4-dimethoxy-3-methylpentan-2-yl) N-[6-[[(Z)-[2-[diazenyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 89349698
tert-butyl N-[6-[(pyridin-2-ylmethylamino)methyl]-2-pyridinyl]carbamate
CID 166911253
2,2-dimethoxyethyl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 89349682
(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid
CID 135386874
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-[(dimethyl-λ4-sulfanylidene)amino]-2-pyridinyl]carbamate
CID 175684385

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (CID 137071321) is tert-butyl N-[6-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is C/N=C(NO)/C(=N/OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1.
What is the InChIKey of tert-butyl N-[6-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The InChIKey is POQUJWCIFWNDKZ-KOEQRZSOSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-20(2,3)29-19(26)23-16-12-8-11-15(22-16)13-28-25-17(18(21-4)24-27)14-9-6-5-7-10-14/h5-12,27H,13H2,1-4H3,(H,21,24)(H,22,23,26)/b25-17+.
What are the key properties of tert-butyl N-[6-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
tert-butyl N-[6-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate has a molecular weight of 399.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 137071321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).