2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide

C17H17N5O2 — CID 5112556

IUPAC2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(C=NNC(=O)C(C)n2nnc3ccccc32)cc1
InChIInChI=1S/C17H17N5O2/c1-12(22-16-6-4-3-5-15(16)19-21-22)17(23)20-18-11-13-7-9-14(24-2)10-8-13/h3-12H,1-2H3,(H,20,23)
InChIKeyQFCFXHRNPUCHLA-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.15
Rot. Bonds5

About 2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide

2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide (PubChem CID 5112556) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide
PubChem CID5112556
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(C=NNC(=O)C(C)n2nnc3ccccc32)cc1
InChIInChI=1S/C17H17N5O2/c1-12(22-16-6-4-3-5-15(16)19-21-22)17(23)20-18-11-13-7-9-14(24-2)10-8-13/h3-12H,1-2H3,(H,20,23)
InChIKeyQFCFXHRNPUCHLA-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
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

(2R)-2-(benzotriazol-1-yl)-N-[(Z)-(2-methoxyphenyl)methylideneamino]propanamide
CID 5397344
(2S)-2-(benzotriazol-1-yl)-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide
CID 135688976
(2S)-2-(benzotriazol-1-yl)-N-[(3-bromophenyl)methylideneamino]propanamide
CID 1219346
(2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide
CID 5397362
(2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide
CID 5397368
2-(benzotriazol-1-yl)-N-(furan-2-ylmethylideneamino)propanamide
CID 5050404
3-(benzotriazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide
CID 5424041
2-(benzotriazol-1-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide
CID 5172148
2-(benzotriazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 5016769
N-[(E)-(4-methoxyphenyl)methylideneamino]-2,2-diphenylacetamide
CID 6873111
(2S)-2-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide
CID 92849204
(2R)-2-hydroxy-N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 40516770

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide (CID 5112556) is 2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide is COc1ccc(C=NNC(=O)C(C)n2nnc3ccccc32)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is QFCFXHRNPUCHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-12(22-16-6-4-3-5-15(16)19-21-22)17(23)20-18-11-13-7-9-14(24-2)10-8-13/h3-12H,1-2H3,(H,20,23).
What are the key properties of 2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide?
2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 323.36 g/mol, XLogP of 2.15, 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-[(4-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 5112556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).