2-[(Z)-1-amino-2-[amino-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethenyl]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione

C16H26N4O5 — CID 178001475

IUPAC2-[(Z)-1-amino-2-[amino-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethenyl]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCNC1=CC(=O)C(/C(N)=C/N(N)CCOCCOCCOC)=CC1=O
InChIInChI=1S/C16H26N4O5/c1-19-14-10-15(21)12(9-16(14)22)13(17)11-20(18)3-4-24-7-8-25-6-5-23-2/h9-11,19H,3-8,17-18H2,1-2H3/b13-11-
InChIKeyQASUKTGPOBNUAF-QBFSEMIESA-N
MW354.41 g/mol
LogP-1.18
Rot. Bonds12

About 2-[(Z)-1-amino-2-[amino-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethenyl]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione

2-[(Z)-1-amino-2-[amino-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethenyl]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 178001475) has the molecular formula C16H26N4O5 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[(Z)-1-amino-2-[amino-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethenyl]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(Z)-1-amino-2-[amino-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethenyl]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID178001475
Molecular FormulaC16H26N4O5
Molecular Weight354.41 g/mol
Exact Mass354.19
IUPAC Name2-[(Z)-1-amino-2-[amino-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethenyl]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCNC1=CC(=O)C(/C(N)=C/N(N)CCOCCOCCOC)=CC1=O
InChIInChI=1S/C16H26N4O5/c1-19-14-10-15(21)12(9-16(14)22)13(17)11-20(18)3-4-24-7-8-25-6-5-23-2/h9-11,19H,3-8,17-18H2,1-2H3/b13-11-
InChIKeyQASUKTGPOBNUAF-QBFSEMIESA-N
XLogP-1.18
TPSA129.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 130458447
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1-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-pentylurea;ethane
CID 145076643
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 176973015
(2S)-2-amino-N-benzyl-N-[2-(2-methoxyethoxy)ethyl]propanamide;hydrochloride
CID 119341269
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-2-(methylamino)propanamide
CID 104565052
bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 5-(methylamino)benzene-1,3-dicarboxylate
CID 102205051
methyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate
CID 104559740
bis[(2-methoxyacetyl)oxy]methyl 2-methoxyacetate;bis[[2-(2-methoxyethoxy)acetyl]oxy]methyl 2-(2-methoxyethoxy)acetate;bis[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxy]methyl 2-[2-(2-methoxyethoxy)ethoxy]acetate
CID 161242191
3-[2-(2-methoxyethoxy)ethyl-methylamino]-N-(1-phenylpropyl)propanamide
CID 126826291
methyl (2S)-2-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]acetate
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CID 63041176

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-2-[amino-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethenyl]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(Z)-1-amino-2-[amino-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethenyl]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione (CID 178001475) is 2-[(Z)-1-amino-2-[amino-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethenyl]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(Z)-1-amino-2-[amino-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethenyl]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(Z)-1-amino-2-[amino-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethenyl]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione is CNC1=CC(=O)C(/C(N)=C/N(N)CCOCCOCCOC)=CC1=O.
What is the InChIKey of 2-[(Z)-1-amino-2-[amino-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethenyl]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is QASUKTGPOBNUAF-QBFSEMIESA-N. The full InChI is InChI=1S/C16H26N4O5/c1-19-14-10-15(21)12(9-16(14)22)13(17)11-20(18)3-4-24-7-8-25-6-5-23-2/h9-11,19H,3-8,17-18H2,1-2H3/b13-11-.
What are the key properties of 2-[(Z)-1-amino-2-[amino-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethenyl]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione?
2-[(Z)-1-amino-2-[amino-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethenyl]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 354.41 g/mol, XLogP of -1.18, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-amino-2-[amino-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethenyl]-5-(methylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 178001475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).