oxan-4-yl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

C21H26N6O4 — CID 89349716

IUPACoxan-4-yl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
SMILES[H]/N=C(C(=N\OCc1cccc(NC(=O)OC2CCOCC2)n1)/c1ccccc1)\N(C)N
InChIInChI=1S/C21H26N6O4/c1-27(23)20(22)19(15-6-3-2-4-7-15)26-30-14-16-8-5-9-18(24-16)25-21(28)31-17-10-12-29-13-11-17/h2-9,17,22H,10-14,23H2,1H3,(H,24,25,28)/b22-20-,26-19-
InChIKeyLMALAZDHPMMIAL-GJDMPKIDSA-N
MW426.48 g/mol
LogP2.51
Rot. Bonds7

About oxan-4-yl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

oxan-4-yl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (PubChem CID 89349716) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is oxan-4-yl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameoxan-4-yl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
PubChem CID89349716
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Nameoxan-4-yl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
SMILES[H]/N=C(C(=N\OCc1cccc(NC(=O)OC2CCOCC2)n1)/c1ccccc1)\N(C)N
InChIInChI=1S/C21H26N6O4/c1-27(23)20(22)19(15-6-3-2-4-7-15)26-30-14-16-8-5-9-18(24-16)25-21(28)31-17-10-12-29-13-11-17/h2-9,17,22H,10-14,23H2,1H3,(H,24,25,28)/b22-20-,26-19-
InChIKeyLMALAZDHPMMIAL-GJDMPKIDSA-N
XLogP2.51
TPSA135.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 oxan-4-yl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The IUPAC name of oxan-4-yl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (CID 89349716) is oxan-4-yl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for oxan-4-yl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The canonical SMILES for oxan-4-yl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is [H]/N=C(C(=N\OCc1cccc(NC(=O)OC2CCOCC2)n1)/c1ccccc1)\N(C)N.
What is the InChIKey of oxan-4-yl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The InChIKey is LMALAZDHPMMIAL-GJDMPKIDSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-27(23)20(22)19(15-6-3-2-4-7-15)26-30-14-16-8-5-9-18(24-16)25-21(28)31-17-10-12-29-13-11-17/h2-9,17,22H,10-14,23H2,1H3,(H,24,25,28)/b22-20-,26-19-.
What are the key properties of oxan-4-yl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
oxan-4-yl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate has a molecular weight of 426.48 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 89349716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).