(2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide

C17H15N5O3 — CID 5397362

IUPAC(2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide
SMILESC[C@@H](C(=O)N/N=C\c1ccc2c(c1)OCO2)n1nnc2ccccc21
InChIInChI=1S/C17H15N5O3/c1-11(22-14-5-3-2-4-13(14)19-21-22)17(23)20-18-9-12-6-7-15-16(8-12)25-10-24-15/h2-9,11H,10H2,1H3,(H,20,23)/b18-9-/t11-/m0/s1
InChIKeyWXCWKXTURYLPGR-HCGGYXKBSA-N
MW337.34 g/mol
LogP1.87
Rot. Bonds4

About (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide

(2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide (PubChem CID 5397362) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide
PubChem CID5397362
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name(2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide
SMILESC[C@@H](C(=O)N/N=C\c1ccc2c(c1)OCO2)n1nnc2ccccc21
InChIInChI=1S/C17H15N5O3/c1-11(22-14-5-3-2-4-13(14)19-21-22)17(23)20-18-9-12-6-7-15-16(8-12)25-10-24-15/h2-9,11H,10H2,1H3,(H,20,23)/b18-9-/t11-/m0/s1
InChIKeyWXCWKXTURYLPGR-HCGGYXKBSA-N
XLogP1.87
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2S)-2-(benzotriazol-1-yl)-N-[(3-bromophenyl)methylideneamino]propanamide
CID 1219346
2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide
CID 5112556
(2R)-2-(benzotriazol-1-yl)-N-[(Z)-(2-chlorophenyl)methylideneamino]propanamide
CID 5397371
(2S)-2-(benzotriazol-1-yl)-N-[(2-chlorophenyl)methylideneamino]propanamide
CID 721705
(2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide
CID 5397368
2-(benzotriazol-1-yl)-N-(furan-2-ylmethylideneamino)propanamide
CID 5050404
(2R)-2-(benzotriazol-1-yl)-N-[(Z)-(2-methoxyphenyl)methylideneamino]propanamide
CID 5397344
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide
CID 3110495
(2S)-2-(benzotriazol-1-yl)-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide
CID 135688976
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide
CID 5056114
(2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-[(2R)-1-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 98155518
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide
CID 3442120

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide (CID 5397362) is (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide is C[C@@H](C(=O)N/N=C\c1ccc2c(c1)OCO2)n1nnc2ccccc21.
What is the InChIKey of (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide?
The InChIKey is WXCWKXTURYLPGR-HCGGYXKBSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-11(22-14-5-3-2-4-13(14)19-21-22)17(23)20-18-9-12-6-7-15-16(8-12)25-10-24-15/h2-9,11H,10H2,1H3,(H,20,23)/b18-9-/t11-/m0/s1.
What are the key properties of (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide?
(2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide has a molecular weight of 337.34 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide is sourced from PubChem (CID 5397362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).