N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

C19H17Cl2N5O3 — CID 6866673

IUPACN-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2cncn2)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N5O3/c1-28-18-7-13(8-23-25-19(27)9-26-12-22-11-24-26)3-5-17(18)29-10-14-2-4-15(20)16(21)6-14/h2-8,11-12H,9-10H2,1H3,(H,25,27)/b23-8+
InChIKeyUGIWBBUKZXLWDT-LIMNOBDPSA-N
MW434.28 g/mol
LogP3.32
Rot. Bonds8

About N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 6866673) has the molecular formula C19H17Cl2N5O3 and a molecular weight of 434.28 g/mol. Its IUPAC name is N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID6866673
Molecular FormulaC19H17Cl2N5O3
Molecular Weight434.28 g/mol
Exact Mass433.07
IUPAC NameN-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2cncn2)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N5O3/c1-28-18-7-13(8-23-25-19(27)9-26-12-22-11-24-26)3-5-17(18)29-10-14-2-4-15(20)16(21)6-14/h2-8,11-12H,9-10H2,1H3,(H,25,27)/b23-8+
InChIKeyUGIWBBUKZXLWDT-LIMNOBDPSA-N
XLogP3.32
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 53.32
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

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 6884617
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 6862895
N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 110515524
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]methanamine
CID 110340188
2-chloro-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126058298
N-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 5424576
3,4-dichloro-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110840463
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 4607949
3,4-dichloro-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3803468
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 126217170
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 19659757
N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide
CID 126212779

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (CID 6866673) is N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is COc1cc(/C=N/NC(=O)Cn2cncn2)ccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is UGIWBBUKZXLWDT-LIMNOBDPSA-N. The full InChI is InChI=1S/C19H17Cl2N5O3/c1-28-18-7-13(8-23-25-19(27)9-26-12-22-11-24-26)3-5-17(18)29-10-14-2-4-15(20)16(21)6-14/h2-8,11-12H,9-10H2,1H3,(H,25,27)/b23-8+.
What are the key properties of N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 434.28 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 6866673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).