1-benzyl-3-[(Z)-1,2-dicyano-2-[(4-methoxyanilino)methylideneamino]ethenyl]urea

C20H18N6O2 — CID 11760534

IUPAC1-benzyl-3-[(Z)-1,2-dicyano-2-[(4-methoxyanilino)methylideneamino]ethenyl]urea
SMILESCOc1ccc(N/C=N/C(C#N)=C(/C#N)NC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C20H18N6O2/c1-28-17-9-7-16(8-10-17)24-14-25-18(11-21)19(12-22)26-20(27)23-13-15-5-3-2-4-6-15/h2-10,14H,13H2,1H3,(H,24,25)(H2,23,26,27)/b19-18-
InChIKeyCIAQKSAZOSLCDB-HNENSFHCSA-N
MW374.40 g/mol
LogP2.89
Rot. Bonds7

About 1-benzyl-3-[(Z)-1,2-dicyano-2-[(4-methoxyanilino)methylideneamino]ethenyl]urea

1-benzyl-3-[(Z)-1,2-dicyano-2-[(4-methoxyanilino)methylideneamino]ethenyl]urea (PubChem CID 11760534) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-benzyl-3-[(Z)-1,2-dicyano-2-[(4-methoxyanilino)methylideneamino]ethenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(Z)-1,2-dicyano-2-[(4-methoxyanilino)methylideneamino]ethenyl]urea
PubChem CID11760534
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name1-benzyl-3-[(Z)-1,2-dicyano-2-[(4-methoxyanilino)methylideneamino]ethenyl]urea
SMILESCOc1ccc(N/C=N/C(C#N)=C(/C#N)NC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C20H18N6O2/c1-28-17-9-7-16(8-10-17)24-14-25-18(11-21)19(12-22)26-20(27)23-13-15-5-3-2-4-6-15/h2-10,14H,13H2,1H3,(H,24,25)(H2,23,26,27)/b19-18-
InChIKeyCIAQKSAZOSLCDB-HNENSFHCSA-N
XLogP2.89
TPSA122.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(Z)-1,2-dicyano-2-[(4-methoxyanilino)methylideneamino]ethenyl]urea?
The IUPAC name of 1-benzyl-3-[(Z)-1,2-dicyano-2-[(4-methoxyanilino)methylideneamino]ethenyl]urea (CID 11760534) is 1-benzyl-3-[(Z)-1,2-dicyano-2-[(4-methoxyanilino)methylideneamino]ethenyl]urea.
What is the SMILES notation for 1-benzyl-3-[(Z)-1,2-dicyano-2-[(4-methoxyanilino)methylideneamino]ethenyl]urea?
The canonical SMILES for 1-benzyl-3-[(Z)-1,2-dicyano-2-[(4-methoxyanilino)methylideneamino]ethenyl]urea is COc1ccc(N/C=N/C(C#N)=C(/C#N)NC(=O)NCc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-[(Z)-1,2-dicyano-2-[(4-methoxyanilino)methylideneamino]ethenyl]urea?
The InChIKey is CIAQKSAZOSLCDB-HNENSFHCSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-28-17-9-7-16(8-10-17)24-14-25-18(11-21)19(12-22)26-20(27)23-13-15-5-3-2-4-6-15/h2-10,14H,13H2,1H3,(H,24,25)(H2,23,26,27)/b19-18-.
What are the key properties of 1-benzyl-3-[(Z)-1,2-dicyano-2-[(4-methoxyanilino)methylideneamino]ethenyl]urea?
1-benzyl-3-[(Z)-1,2-dicyano-2-[(4-methoxyanilino)methylideneamino]ethenyl]urea has a molecular weight of 374.40 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(Z)-1,2-dicyano-2-[(4-methoxyanilino)methylideneamino]ethenyl]urea is sourced from PubChem (CID 11760534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).