1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(2-methoxyphenyl)urea;methyl benzoate

C20H19N5O4 — CID 141219476

IUPAC1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(2-methoxyphenyl)urea;methyl benzoate
SMILESCOC(=O)c1ccccc1.COc1ccccc1NC(=O)N/C(C#N)=C(\N)C#N
InChIInChI=1S/C12H11N5O2.C8H8O2/c1-19-11-5-3-2-4-9(11)16-12(18)17-10(7-14)8(15)6-13;1-10-8(9)7-5-3-2-4-6-7/h2-5H,15H2,1H3,(H2,16,17,18);2-6H,1H3/b10-8-;
InChIKeyBKXLDAOVRUAUQI-DQMXGCRQSA-N
MW393.40 g/mol
LogP2.51
Rot. Bonds4

About 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(2-methoxyphenyl)urea;methyl benzoate

1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(2-methoxyphenyl)urea;methyl benzoate (PubChem CID 141219476) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(2-methoxyphenyl)urea;methyl benzoate.

Molecular Properties

Compound Name1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(2-methoxyphenyl)urea;methyl benzoate
PubChem CID141219476
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(2-methoxyphenyl)urea;methyl benzoate
SMILESCOC(=O)c1ccccc1.COc1ccccc1NC(=O)N/C(C#N)=C(\N)C#N
InChIInChI=1S/C12H11N5O2.C8H8O2/c1-19-11-5-3-2-4-9(11)16-12(18)17-10(7-14)8(15)6-13;1-10-8(9)7-5-3-2-4-6-7/h2-5H,15H2,1H3,(H2,16,17,18);2-6H,1H3/b10-8-;
InChIKeyBKXLDAOVRUAUQI-DQMXGCRQSA-N
XLogP2.51
TPSA150.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 57474553
1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(2-phenylphenyl)urea
CID 57474704
methyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2713812
ethane;(2-methoxyphenyl)urea
CID 143063924
2-cyano-3-(2-methoxyanilino)but-2-enamide
CID 4119494
methyl benzoate;hydrate
CID 141218240
1-(4-amino-2-cyanophenyl)-3-(2-methoxyphenyl)urea
CID 43551365
1-(2-amino-4-cyanophenyl)-3-(2-methoxyphenyl)urea
CID 78965201
1-(1-cyanoethyl)-3-(2-methoxyphenyl)urea
CID 60969499
1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea
CID 62666828
3-cyano-N-(2-methoxyphenyl)-2-methylpropanamide
CID 82114035
4-[(2-methoxyphenyl)carbamoylamino]benzoic acid
CID 853793

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(2-methoxyphenyl)urea;methyl benzoate?
The IUPAC name of 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(2-methoxyphenyl)urea;methyl benzoate (CID 141219476) is 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(2-methoxyphenyl)urea;methyl benzoate.
What is the SMILES notation for 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(2-methoxyphenyl)urea;methyl benzoate?
The canonical SMILES for 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(2-methoxyphenyl)urea;methyl benzoate is COC(=O)c1ccccc1.COc1ccccc1NC(=O)N/C(C#N)=C(\N)C#N.
What is the InChIKey of 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(2-methoxyphenyl)urea;methyl benzoate?
The InChIKey is BKXLDAOVRUAUQI-DQMXGCRQSA-N. The full InChI is InChI=1S/C12H11N5O2.C8H8O2/c1-19-11-5-3-2-4-9(11)16-12(18)17-10(7-14)8(15)6-13;1-10-8(9)7-5-3-2-4-6-7/h2-5H,15H2,1H3,(H2,16,17,18);2-6H,1H3/b10-8-;.
What are the key properties of 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(2-methoxyphenyl)urea;methyl benzoate?
1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(2-methoxyphenyl)urea;methyl benzoate has a molecular weight of 393.40 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(2-methoxyphenyl)urea;methyl benzoate is sourced from PubChem (CID 141219476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).