N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-(3,5-dimethylphenoxy)acetamide

C22H23N5O2 — CID 9217455

IUPACN-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-(3,5-dimethylphenoxy)acetamide
SMILESCc1cc(C)cc(OCC(=O)N/N=C\C=C\c2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C22H23N5O2/c1-17-11-18(2)13-21(12-17)29-16-22(28)25-23-10-6-9-20-15-27(26-24-20)14-19-7-4-3-5-8-19/h3-13,15H,14,16H2,1-2H3,(H,25,28)/b9-6+,23-10-
InChIKeyOWBLSAOPGSBVDU-FYPXMSKISA-N
MW389.46 g/mol
LogP3.14
Rot. Bonds8

About N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-(3,5-dimethylphenoxy)acetamide

N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-(3,5-dimethylphenoxy)acetamide (PubChem CID 9217455) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-(3,5-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-(3,5-dimethylphenoxy)acetamide
PubChem CID9217455
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC NameN-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-(3,5-dimethylphenoxy)acetamide
SMILESCc1cc(C)cc(OCC(=O)N/N=C\C=C\c2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C22H23N5O2/c1-17-11-18(2)13-21(12-17)29-16-22(28)25-23-10-6-9-20-15-27(26-24-20)14-19-7-4-3-5-8-19/h3-13,15H,14,16H2,1-2H3,(H,25,28)/b9-6+,23-10-
InChIKeyOWBLSAOPGSBVDU-FYPXMSKISA-N
XLogP3.14
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.14
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

N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-ethoxybenzamide
CID 9231357
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-methylfuran-3-carboxamide
CID 9231287
(NZ)-N-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]hydroxylamine
CID 7130902
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-hydroxy-1-phenylpyrazole-3-carboxamide
CID 9240820
(E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide
CID 9087576
(3S)-N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9215011
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-N-methylaniline
CID 9350632
(E)-3-(1-benzyltriazol-4-yl)-N-(4-methylphenyl)prop-2-enamide
CID 9071736
2-(3,5-dimethylphenoxy)-N-[(Z)-[(Z)-3-(4-nitrophenyl)prop-2-enylidene]amino]acetamide
CID 25247286
(Z)-3-(1-benzyltriazol-4-yl)prop-2-enal
CID 25323162
(E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 9070523
N-(but-2-enylideneamino)-2-phenoxyacetamide
CID 4285683

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-(3,5-dimethylphenoxy)acetamide?
The IUPAC name of N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-(3,5-dimethylphenoxy)acetamide (CID 9217455) is N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-(3,5-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-(3,5-dimethylphenoxy)acetamide?
The canonical SMILES for N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-(3,5-dimethylphenoxy)acetamide is Cc1cc(C)cc(OCC(=O)N/N=C\C=C\c2cn(Cc3ccccc3)nn2)c1.
What is the InChIKey of N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-(3,5-dimethylphenoxy)acetamide?
The InChIKey is OWBLSAOPGSBVDU-FYPXMSKISA-N. The full InChI is InChI=1S/C22H23N5O2/c1-17-11-18(2)13-21(12-17)29-16-22(28)25-23-10-6-9-20-15-27(26-24-20)14-19-7-4-3-5-8-19/h3-13,15H,14,16H2,1-2H3,(H,25,28)/b9-6+,23-10-.
What are the key properties of N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-(3,5-dimethylphenoxy)acetamide?
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-(3,5-dimethylphenoxy)acetamide has a molecular weight of 389.46 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-(3,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 9217455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).