3-(benzotriazol-1-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide

C19H19N5O — CID 6888458

IUPAC3-(benzotriazol-1-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide
SMILESCC(/C=N/NC(=O)CCn1nnc2ccccc21)=C\c1ccccc1
InChIInChI=1S/C19H19N5O/c1-15(13-16-7-3-2-4-8-16)14-20-22-19(25)11-12-24-18-10-6-5-9-17(18)21-23-24/h2-10,13-14H,11-12H2,1H3,(H,22,25)/b15-13+,20-14+
InChIKeyJPSONCIEDWDVCX-IOJOKMQUSA-N
MW333.40 g/mol
LogP3.03
Rot. Bonds6

About 3-(benzotriazol-1-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide

3-(benzotriazol-1-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide (PubChem CID 6888458) has the molecular formula C19H19N5O and a molecular weight of 333.40 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide
PubChem CID6888458
Molecular FormulaC19H19N5O
Molecular Weight333.40 g/mol
Exact Mass333.16
IUPAC Name3-(benzotriazol-1-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide
SMILESCC(/C=N/NC(=O)CCn1nnc2ccccc21)=C\c1ccccc1
InChIInChI=1S/C19H19N5O/c1-15(13-16-7-3-2-4-8-16)14-20-22-19(25)11-12-24-18-10-6-5-9-17(18)21-23-24/h2-10,13-14H,11-12H2,1H3,(H,22,25)/b15-13+,20-14+
InChIKeyJPSONCIEDWDVCX-IOJOKMQUSA-N
XLogP3.03
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(1H-benzo[d][1,2,3]triazol-1-yl)propanehydrazide
CID 949773
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(m-tolyl)acetamide
CID 863021
N'-acetyl-3-(benzotriazol-1-yl)propanehydrazide
CID 863091
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(p-tolyl)acetamide
CID 733624
2-(1H-1,2,3-benzotriazol-1-yl)-N-benzylacetamide
CID 733623
2-(1H-1,2,3-benzotriazol-1-yl)-N-(2-methylphenyl)acetamide
CID 863036
3-(benzotriazol-1-yl)-N-(4-methylphenyl)propanamide
CID 863078
2-(4-Benzotriazol-1-yl-piperidin-1-yl)-N-o-tolyl-acetamide
CID 1469608
(E)-1-(benzotriazol-1-yl)-2-methyl-3-phenylprop-2-en-1-one
CID 5737607
2-(1H-1,2,3-benzotriazol-1-yl)-N'-[4-(dimethylamino)benzylidene]acetohydrazide
CID 9557234
N'-[2-(benzotriazol-1-yl)acetyl]benzohydrazide
CID 856380
N'-[2-(1H-1,2,3-Benzotriazol-1-yl)acetyl]-4-methylbenzohydrazide
CID 863008

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide (CID 6888458) is 3-(benzotriazol-1-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide is CC(/C=N/NC(=O)CCn1nnc2ccccc21)=C\c1ccccc1.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide?
The InChIKey is JPSONCIEDWDVCX-IOJOKMQUSA-N. The full InChI is InChI=1S/C19H19N5O/c1-15(13-16-7-3-2-4-8-16)14-20-22-19(25)11-12-24-18-10-6-5-9-17(18)21-23-24/h2-10,13-14H,11-12H2,1H3,(H,22,25)/b15-13+,20-14+.
What are the key properties of 3-(benzotriazol-1-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide?
3-(benzotriazol-1-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide has a molecular weight of 333.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide is sourced from PubChem (CID 6888458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).