2,2-dimethoxyethyl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

C20H26N6O5 — CID 89349682

IUPAC2,2-dimethoxyethyl 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)OCC(OC)OC)n1)/c1ccccc1)\N(C)N
InChIInChI=1S/C20H26N6O5/c1-26(22)19(21)18(14-8-5-4-6-9-14)25-31-12-15-10-7-11-16(23-15)24-20(27)30-13-17(28-2)29-3/h4-11,17,21H,12-13,22H2,1-3H3,(H,23,24,27)/b21-19-,25-18-
InChIKeyDYXFAWKUFGQNAG-AKTBKJAQSA-N
MW430.47 g/mol
LogP1.95
Rot. Bonds10

About 2,2-dimethoxyethyl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

2,2-dimethoxyethyl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (PubChem CID 89349682) has the molecular formula C20H26N6O5 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2,2-dimethoxyethyl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Name2,2-dimethoxyethyl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
PubChem CID89349682
Molecular FormulaC20H26N6O5
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Name2,2-dimethoxyethyl 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)OCC(OC)OC)n1)/c1ccccc1)\N(C)N
InChIInChI=1S/C20H26N6O5/c1-26(22)19(21)18(14-8-5-4-6-9-14)25-31-12-15-10-7-11-16(23-15)24-20(27)30-13-17(28-2)29-3/h4-11,17,21H,12-13,22H2,1-3H3,(H,23,24,27)/b21-19-,25-18-
InChIKeyDYXFAWKUFGQNAG-AKTBKJAQSA-N
XLogP1.95
TPSA144.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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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Related Compounds

oxan-4-yl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 89349716
(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-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 137071321
(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]-N-hydroxy-N-methyl-2-phenylethanimidamide
CID 71626941
3,3-dimethoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide;3,3-dimethoxypropanoic acid;6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine
CID 172934086
3-methoxy-2-methyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide
CID 89272926
N-[6-(aminooxymethyl)-2-pyridinyl]-3,3-dimethoxy-2,2-dimethylpropanamide
CID 89349742
1-ethoxypropan-2-yl N-[6-[[(Z)-[(1-methyl-2,3-dihydrotetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 136930939
6-ethoxy-6-methoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]hexanamide
CID 89272903
tert-butyl N-[6-[[(E)-[(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 131741639
2-[(6-amino-2-pyridinyl)methoxyimino]-N'-hydroxy-2-phenylethanimidamide
CID 136626363
ethyl N-[6-[[6-(ethylcarbamoylamino)-2-pyridinyl]methoxymethyl]-2-pyridinyl]carbamate
CID 11740067

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyethyl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The IUPAC name of 2,2-dimethoxyethyl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (CID 89349682) is 2,2-dimethoxyethyl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for 2,2-dimethoxyethyl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The canonical SMILES for 2,2-dimethoxyethyl 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)OCC(OC)OC)n1)/c1ccccc1)\N(C)N.
What is the InChIKey of 2,2-dimethoxyethyl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The InChIKey is DYXFAWKUFGQNAG-AKTBKJAQSA-N. The full InChI is InChI=1S/C20H26N6O5/c1-26(22)19(21)18(14-8-5-4-6-9-14)25-31-12-15-10-7-11-16(23-15)24-20(27)30-13-17(28-2)29-3/h4-11,17,21H,12-13,22H2,1-3H3,(H,23,24,27)/b21-19-,25-18-.
What are the key properties of 2,2-dimethoxyethyl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
2,2-dimethoxyethyl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate has a molecular weight of 430.47 g/mol, XLogP of 1.95, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyethyl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 89349682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).