N-[2-(4-ethylphenyl)benzotriazol-5-yl]-3-(furan-2-yl)prop-2-enamide

C21H18N4O2 — CID 1329870

IUPACN-[2-(4-ethylphenyl)benzotriazol-5-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCCc1ccc(-n2nc3ccc(NC(=O)C=Cc4ccco4)cc3n2)cc1
InChIInChI=1S/C21H18N4O2/c1-2-15-5-8-17(9-6-15)25-23-19-11-7-16(14-20(19)24-25)22-21(26)12-10-18-4-3-13-27-18/h3-14H,2H2,1H3,(H,22,26)
InChIKeyQAFCDOFMRLBJCF-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.23
Rot. Bonds5

About N-[2-(4-ethylphenyl)benzotriazol-5-yl]-3-(furan-2-yl)prop-2-enamide

N-[2-(4-ethylphenyl)benzotriazol-5-yl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 1329870) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[2-(4-ethylphenyl)benzotriazol-5-yl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-ethylphenyl)benzotriazol-5-yl]-3-(furan-2-yl)prop-2-enamide
PubChem CID1329870
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC NameN-[2-(4-ethylphenyl)benzotriazol-5-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCCc1ccc(-n2nc3ccc(NC(=O)C=Cc4ccco4)cc3n2)cc1
InChIInChI=1S/C21H18N4O2/c1-2-15-5-8-17(9-6-15)25-23-19-11-7-16(14-20(19)24-25)22-21(26)12-10-18-4-3-13-27-18/h3-14H,2H2,1H3,(H,22,26)
InChIKeyQAFCDOFMRLBJCF-UHFFFAOYSA-N
XLogP4.23
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(furan-2-yl)-N-(2-phenylbenzotriazol-5-yl)prop-2-enamide
CID 2298805
(E)-3-(furan-2-yl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide
CID 2298596
(E)-3-(furan-2-yl)-N-(2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide
CID 1047504
N-[2-(4-ethylphenyl)benzotriazol-5-yl]pentanamide
CID 17219836
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide
CID 17315686
(E)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-phenylprop-2-enamide
CID 1370083
3-chloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]benzamide
CID 1333527
methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 2303057
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
CID 748204
(Z)-3-(furan-2-yl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 2298592
4-ethyl-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
CID 17101782
4-ethyl-N'-[3-(furan-2-yl)prop-2-enoyl]benzohydrazide
CID 78537225

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylphenyl)benzotriazol-5-yl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-[2-(4-ethylphenyl)benzotriazol-5-yl]-3-(furan-2-yl)prop-2-enamide (CID 1329870) is N-[2-(4-ethylphenyl)benzotriazol-5-yl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-[2-(4-ethylphenyl)benzotriazol-5-yl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-[2-(4-ethylphenyl)benzotriazol-5-yl]-3-(furan-2-yl)prop-2-enamide is CCc1ccc(-n2nc3ccc(NC(=O)C=Cc4ccco4)cc3n2)cc1.
What is the InChIKey of N-[2-(4-ethylphenyl)benzotriazol-5-yl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is QAFCDOFMRLBJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-2-15-5-8-17(9-6-15)25-23-19-11-7-16(14-20(19)24-25)22-21(26)12-10-18-4-3-13-27-18/h3-14H,2H2,1H3,(H,22,26).
What are the key properties of N-[2-(4-ethylphenyl)benzotriazol-5-yl]-3-(furan-2-yl)prop-2-enamide?
N-[2-(4-ethylphenyl)benzotriazol-5-yl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 358.40 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylphenyl)benzotriazol-5-yl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 1329870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).