2-(benzotriazol-1-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide

C17H17N5O2 — CID 5080469

IUPAC2-(benzotriazol-1-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide
SMILESCOc1cccc(C(C)=NNC(=O)Cn2nnc3ccccc32)c1
InChIInChI=1S/C17H17N5O2/c1-12(13-6-5-7-14(10-13)24-2)18-20-17(23)11-22-16-9-4-3-8-15(16)19-21-22/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyMRRQXBPSAIOXEI-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.98
Rot. Bonds5

About 2-(benzotriazol-1-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide

2-(benzotriazol-1-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide (PubChem CID 5080469) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide
PubChem CID5080469
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name2-(benzotriazol-1-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide
SMILESCOc1cccc(C(C)=NNC(=O)Cn2nnc3ccccc32)c1
InChIInChI=1S/C17H17N5O2/c1-12(13-6-5-7-14(10-13)24-2)18-20-17(23)11-22-16-9-4-3-8-15(16)19-21-22/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyMRRQXBPSAIOXEI-UHFFFAOYSA-N
XLogP1.98
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(benzotriazol-1-yl)-N-[1-(3-bromophenyl)ethylideneamino]acetamide
CID 4259013
2-(benzotriazol-1-yl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
CID 4259010
[4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
CID 5435004
2-(benzotriazol-1-yl)-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide
CID 8975052
2-(benzotriazol-1-yl)-N-[(Z)-1-(4-methoxyphenyl)propylideneamino]acetamide
CID 8976215
2-(benzotriazol-1-yl)-N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]acetamide
CID 8976213
2-(benzotriazol-1-yl)-N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]acetamide
CID 8975359
2-(benzotriazol-1-yl)-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]acetamide
CID 6050680
2-(benzotriazol-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6897679
2-(benzotriazol-1-yl)-N-[(Z)-1-phenylpropylideneamino]acetamide
CID 6523910
2-(benzotriazol-1-yl)-N-[(Z)-1-(2,5-dimethylthiophen-3-yl)ethylideneamino]acetamide
CID 8975909
2-(benzotriazol-1-yl)-N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]acetamide
CID 8975811

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide (CID 5080469) is 2-(benzotriazol-1-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide is COc1cccc(C(C)=NNC(=O)Cn2nnc3ccccc32)c1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide?
The InChIKey is MRRQXBPSAIOXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-12(13-6-5-7-14(10-13)24-2)18-20-17(23)11-22-16-9-4-3-8-15(16)19-21-22/h3-10H,11H2,1-2H3,(H,20,23).
What are the key properties of 2-(benzotriazol-1-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide has a molecular weight of 323.36 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 5080469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).