(E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide

C26H26N6O3 — CID 23096627

IUPAC(E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)cc3n2)cc1
InChIInChI=1S/C26H26N6O3/c1-4-30(5-2)20-10-12-21(13-11-20)31-28-24-15-18(3)23(17-25(24)29-31)27-26(33)14-9-19-7-6-8-22(16-19)32(34)35/h6-17H,4-5H2,1-3H3,(H,27,33)/b14-9+
InChIKeyGZNFVAKXBUJREL-NTEUORMPSA-N
MW470.53 g/mol
LogP5.14
Rot. Bonds8

About (E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 23096627) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is (E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID23096627
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name(E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)cc3n2)cc1
InChIInChI=1S/C26H26N6O3/c1-4-30(5-2)20-10-12-21(13-11-20)31-28-24-15-18(3)23(17-25(24)29-31)27-26(33)14-9-19-7-6-8-22(16-19)32(34)35/h6-17H,4-5H2,1-3H3,(H,27,33)/b14-9+
InChIKeyGZNFVAKXBUJREL-NTEUORMPSA-N
XLogP5.14
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3722405
2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide
CID 3820209
(E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide
CID 1275862
(E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 34192807
(E)-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 23097218
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide
CID 2957047
(E)-N-(5-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 884286
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 881540
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]thiophene-2-carboxamide
CID 2211703
(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 18082525
N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3713167
N-[6-methyl-2-(3-nitrophenyl)benzotriazol-5-yl]butanamide
CID 622775

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 23096627) is (E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)cc3n2)cc1.
What is the InChIKey of (E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is GZNFVAKXBUJREL-NTEUORMPSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-4-30(5-2)20-10-12-21(13-11-20)31-28-24-15-18(3)23(17-25(24)29-31)27-26(33)14-9-19-7-6-8-22(16-19)32(34)35/h6-17H,4-5H2,1-3H3,(H,27,33)/b14-9+.
What are the key properties of (E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 470.53 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 23096627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).