N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

C14H16N6O4 — CID 6862895

IUPACN-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2cncn2)ccc1OCC(N)=O
InChIInChI=1S/C14H16N6O4/c1-23-12-4-10(2-3-11(12)24-7-13(15)21)5-17-19-14(22)6-20-9-16-8-18-20/h2-5,8-9H,6-7H2,1H3,(H2,15,21)(H,19,22)/b17-5+
InChIKeyQRRHLIBCFNAKMM-YAXRCOADSA-N
MW332.32 g/mol
LogP-0.70
Rot. Bonds8

About N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 6862895) has the molecular formula C14H16N6O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID6862895
Molecular FormulaC14H16N6O4
Molecular Weight332.32 g/mol
Exact Mass332.12
IUPAC NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2cncn2)ccc1OCC(N)=O
InChIInChI=1S/C14H16N6O4/c1-23-12-4-10(2-3-11(12)24-7-13(15)21)5-17-19-14(22)6-20-9-16-8-18-20/h2-5,8-9H,6-7H2,1H3,(H2,15,21)(H,19,22)/b17-5+
InChIKeyQRRHLIBCFNAKMM-YAXRCOADSA-N
XLogP-0.70
TPSA133.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 6884617
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 6866673
N-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 5424576
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
2-[5-[(E)-[[2-(2-ethoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide
CID 42998044
N-[(Z)-(2-methoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 5424345
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 5431292
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 19655720
2-(5-aminotetrazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 948256
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 803110
2-[2-methoxy-4-[(Z)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 7933988

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (CID 6862895) is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is COc1cc(/C=N/NC(=O)Cn2cncn2)ccc1OCC(N)=O.
What is the InChIKey of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is QRRHLIBCFNAKMM-YAXRCOADSA-N. The full InChI is InChI=1S/C14H16N6O4/c1-23-12-4-10(2-3-11(12)24-7-13(15)21)5-17-19-14(22)6-20-9-16-8-18-20/h2-5,8-9H,6-7H2,1H3,(H2,15,21)(H,19,22)/b17-5+.
What are the key properties of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 332.32 g/mol, XLogP of -0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 6862895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).