1-(2-chloro-4,5-dicyanoanilino)-3-[(2,4-diethylphenoxy)methyl]urea

C20H20ClN5O2 — CID 20670686

IUPAC1-(2-chloro-4,5-dicyanoanilino)-3-[(2,4-diethylphenoxy)methyl]urea
SMILESCCc1ccc(OCNC(=O)NNc2cc(C#N)c(C#N)cc2Cl)c(CC)c1
InChIInChI=1S/C20H20ClN5O2/c1-3-13-5-6-19(14(4-2)7-13)28-12-24-20(27)26-25-18-9-16(11-23)15(10-22)8-17(18)21/h5-9,25H,3-4,12H2,1-2H3,(H2,24,26,27)
InChIKeyRPBPXVZHDGAGBO-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.87
Rot. Bonds7

About 1-(2-chloro-4,5-dicyanoanilino)-3-[(2,4-diethylphenoxy)methyl]urea

1-(2-chloro-4,5-dicyanoanilino)-3-[(2,4-diethylphenoxy)methyl]urea (PubChem CID 20670686) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 1-(2-chloro-4,5-dicyanoanilino)-3-[(2,4-diethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4,5-dicyanoanilino)-3-[(2,4-diethylphenoxy)methyl]urea
PubChem CID20670686
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name1-(2-chloro-4,5-dicyanoanilino)-3-[(2,4-diethylphenoxy)methyl]urea
SMILESCCc1ccc(OCNC(=O)NNc2cc(C#N)c(C#N)cc2Cl)c(CC)c1
InChIInChI=1S/C20H20ClN5O2/c1-3-13-5-6-19(14(4-2)7-13)28-12-24-20(27)26-25-18-9-16(11-23)15(10-22)8-17(18)21/h5-9,25H,3-4,12H2,1-2H3,(H2,24,26,27)
InChIKeyRPBPXVZHDGAGBO-UHFFFAOYSA-N
XLogP3.87
TPSA109.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4,5-dicyano-2-methylanilino)-3-[(2,4-diethylphenoxy)methyl]urea
CID 20670689
N-(cyanomethyl)-2-(5-ethyl-2-methoxyphenyl)acetamide
CID 96660374
1-[(2,4-dichlorophenoxy)methyl]-3-ethylurea
CID 108880980
2-[(2,4-diethylphenoxy)methyl]-3-ethylphenol
CID 122626793
2-(4-chloro-2-cyano-5-ethylphenyl)acetic acid
CID 118811192
2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile
CID 22688294
methyl 5-chloro-4-cyano-2-ethylbenzoate
CID 134613450
1-[(4-chlorophenyl)methyl]-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108880889
benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate
CID 139067888
O-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate
CID 126588081
1-[(2,4-dimethylphenoxy)methyl]-3-(4-ethylphenyl)urea
CID 108870703
2-chloro-4-[(4-ethylphenyl)methoxy]benzonitrile
CID 102723978

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-dicyanoanilino)-3-[(2,4-diethylphenoxy)methyl]urea?
The IUPAC name of 1-(2-chloro-4,5-dicyanoanilino)-3-[(2,4-diethylphenoxy)methyl]urea (CID 20670686) is 1-(2-chloro-4,5-dicyanoanilino)-3-[(2,4-diethylphenoxy)methyl]urea.
What is the SMILES notation for 1-(2-chloro-4,5-dicyanoanilino)-3-[(2,4-diethylphenoxy)methyl]urea?
The canonical SMILES for 1-(2-chloro-4,5-dicyanoanilino)-3-[(2,4-diethylphenoxy)methyl]urea is CCc1ccc(OCNC(=O)NNc2cc(C#N)c(C#N)cc2Cl)c(CC)c1.
What is the InChIKey of 1-(2-chloro-4,5-dicyanoanilino)-3-[(2,4-diethylphenoxy)methyl]urea?
The InChIKey is RPBPXVZHDGAGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-3-13-5-6-19(14(4-2)7-13)28-12-24-20(27)26-25-18-9-16(11-23)15(10-22)8-17(18)21/h5-9,25H,3-4,12H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-(2-chloro-4,5-dicyanoanilino)-3-[(2,4-diethylphenoxy)methyl]urea?
1-(2-chloro-4,5-dicyanoanilino)-3-[(2,4-diethylphenoxy)methyl]urea has a molecular weight of 397.87 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-dicyanoanilino)-3-[(2,4-diethylphenoxy)methyl]urea is sourced from PubChem (CID 20670686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).