3-(benzotriazol-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]propanamide

C17H17N5O2 — CID 6870726

IUPAC3-(benzotriazol-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccccc1/C=N/NC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C17H17N5O2/c1-24-16-9-5-2-6-13(16)12-18-20-17(23)10-11-22-15-8-4-3-7-14(15)19-21-22/h2-9,12H,10-11H2,1H3,(H,20,23)/b18-12+
InChIKeyGWBCIVMJFGKPBG-LDADJPATSA-N
MW323.36 g/mol
LogP1.98
Rot. Bonds6

About 3-(benzotriazol-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]propanamide

3-(benzotriazol-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]propanamide (PubChem CID 6870726) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]propanamide
PubChem CID6870726
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name3-(benzotriazol-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccccc1/C=N/NC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C17H17N5O2/c1-24-16-9-5-2-6-13(16)12-18-20-17(23)10-11-22-15-8-4-3-7-14(15)19-21-22/h2-9,12H,10-11H2,1H3,(H,20,23)/b18-12+
InChIKeyGWBCIVMJFGKPBG-LDADJPATSA-N
XLogP1.98
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]propanamide (CID 6870726) is 3-(benzotriazol-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]propanamide is COc1ccccc1/C=N/NC(=O)CCn1nnc2ccccc21.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is GWBCIVMJFGKPBG-LDADJPATSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-24-16-9-5-2-6-13(16)12-18-20-17(23)10-11-22-15-8-4-3-7-14(15)19-21-22/h2-9,12H,10-11H2,1H3,(H,20,23)/b18-12+.
What are the key properties of 3-(benzotriazol-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]propanamide?
3-(benzotriazol-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 323.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 6870726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).