ethyl acetate;N-methyl-N-[4-(morpholin-4-yliminomethyl)phenyl]tetrazine-5-carboxamide

C19H25N7O4 — CID 174298068

IUPACethyl acetate;N-methyl-N-[4-(morpholin-4-yliminomethyl)phenyl]tetrazine-5-carboxamide
SMILESCCOC(C)=O.CN(C(=O)c1cnnnn1)c1ccc(C=NN2CCOCC2)cc1
InChIInChI=1S/C15H17N7O2.C4H8O2/c1-21(15(23)14-11-16-19-20-18-14)13-4-2-12(3-5-13)10-17-22-6-8-24-9-7-22;1-3-6-4(2)5/h2-5,10-11H,6-9H2,1H3;3H2,1-2H3
InChIKeyIWWZYROLQKKBBU-UHFFFAOYSA-N
MW415.45 g/mol
LogP0.78
Rot. Bonds5

About ethyl acetate;N-methyl-N-[4-(morpholin-4-yliminomethyl)phenyl]tetrazine-5-carboxamide

ethyl acetate;N-methyl-N-[4-(morpholin-4-yliminomethyl)phenyl]tetrazine-5-carboxamide (PubChem CID 174298068) has the molecular formula C19H25N7O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl acetate;N-methyl-N-[4-(morpholin-4-yliminomethyl)phenyl]tetrazine-5-carboxamide.

Molecular Properties

Compound Nameethyl acetate;N-methyl-N-[4-(morpholin-4-yliminomethyl)phenyl]tetrazine-5-carboxamide
PubChem CID174298068
Molecular FormulaC19H25N7O4
Molecular Weight415.45 g/mol
Exact Mass415.20
IUPAC Nameethyl acetate;N-methyl-N-[4-(morpholin-4-yliminomethyl)phenyl]tetrazine-5-carboxamide
SMILESCCOC(C)=O.CN(C(=O)c1cnnnn1)c1ccc(C=NN2CCOCC2)cc1
InChIInChI=1S/C15H17N7O2.C4H8O2/c1-21(15(23)14-11-16-19-20-18-14)13-4-2-12(3-5-13)10-17-22-6-8-24-9-7-22;1-3-6-4(2)5/h2-5,10-11H,6-9H2,1H3;3H2,1-2H3
InChIKeyIWWZYROLQKKBBU-UHFFFAOYSA-N
XLogP0.78
TPSA123.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl acetate;N-methyl-N-[4-(morpholin-4-yliminomethyl)phenyl]tetrazine-5-carboxamide?
The IUPAC name of ethyl acetate;N-methyl-N-[4-(morpholin-4-yliminomethyl)phenyl]tetrazine-5-carboxamide (CID 174298068) is ethyl acetate;N-methyl-N-[4-(morpholin-4-yliminomethyl)phenyl]tetrazine-5-carboxamide.
What is the SMILES notation for ethyl acetate;N-methyl-N-[4-(morpholin-4-yliminomethyl)phenyl]tetrazine-5-carboxamide?
The canonical SMILES for ethyl acetate;N-methyl-N-[4-(morpholin-4-yliminomethyl)phenyl]tetrazine-5-carboxamide is CCOC(C)=O.CN(C(=O)c1cnnnn1)c1ccc(C=NN2CCOCC2)cc1.
What is the InChIKey of ethyl acetate;N-methyl-N-[4-(morpholin-4-yliminomethyl)phenyl]tetrazine-5-carboxamide?
The InChIKey is IWWZYROLQKKBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O2.C4H8O2/c1-21(15(23)14-11-16-19-20-18-14)13-4-2-12(3-5-13)10-17-22-6-8-24-9-7-22;1-3-6-4(2)5/h2-5,10-11H,6-9H2,1H3;3H2,1-2H3.
What are the key properties of ethyl acetate;N-methyl-N-[4-(morpholin-4-yliminomethyl)phenyl]tetrazine-5-carboxamide?
ethyl acetate;N-methyl-N-[4-(morpholin-4-yliminomethyl)phenyl]tetrazine-5-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;N-methyl-N-[4-(morpholin-4-yliminomethyl)phenyl]tetrazine-5-carboxamide is sourced from PubChem (CID 174298068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).