1-(4,5-dicyano-2-methylanilino)-3-[(2,4-diethylphenoxy)methyl]urea

C21H23N5O2 — CID 20670689

IUPAC1-(4,5-dicyano-2-methylanilino)-3-[(2,4-diethylphenoxy)methyl]urea
SMILESCCc1ccc(OCNC(=O)NNc2cc(C#N)c(C#N)cc2C)c(CC)c1
InChIInChI=1S/C21H23N5O2/c1-4-15-6-7-20(16(5-2)9-15)28-13-24-21(27)26-25-19-10-18(12-23)17(11-22)8-14(19)3/h6-10,25H,4-5,13H2,1-3H3,(H2,24,26,27)
InChIKeyGGRWFGRTFNCPSR-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.53
Rot. Bonds7

About 1-(4,5-dicyano-2-methylanilino)-3-[(2,4-diethylphenoxy)methyl]urea

1-(4,5-dicyano-2-methylanilino)-3-[(2,4-diethylphenoxy)methyl]urea (PubChem CID 20670689) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-(4,5-dicyano-2-methylanilino)-3-[(2,4-diethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(4,5-dicyano-2-methylanilino)-3-[(2,4-diethylphenoxy)methyl]urea
PubChem CID20670689
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-(4,5-dicyano-2-methylanilino)-3-[(2,4-diethylphenoxy)methyl]urea
SMILESCCc1ccc(OCNC(=O)NNc2cc(C#N)c(C#N)cc2C)c(CC)c1
InChIInChI=1S/C21H23N5O2/c1-4-15-6-7-20(16(5-2)9-15)28-13-24-21(27)26-25-19-10-18(12-23)17(11-22)8-14(19)3/h6-10,25H,4-5,13H2,1-3H3,(H2,24,26,27)
InChIKeyGGRWFGRTFNCPSR-UHFFFAOYSA-N
XLogP3.53
TPSA109.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.53
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-(2-chloro-4,5-dicyanoanilino)-3-[(2,4-diethylphenoxy)methyl]urea
CID 20670686
1-(4,5-dicyano-2-methylanilino)-3-[3-(2,4-dimethylphenoxy)propyl]urea;1-methyl-2,4-dinitrobenzene
CID 91159290
1-(4-bromo-2-methylphenyl)-3-[(2-ethylphenoxy)methyl]urea
CID 108893462
1-[(2,4-dimethylphenoxy)methyl]-3-(4-ethylphenyl)urea
CID 108870703
(2,4-diethylphenyl) N-(2,4-dimethylphenyl)carbamate
CID 141368036
1-[4-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-3-methylurea
CID 126515913
N-(cyanomethyl)-2-(5-ethyl-2-methoxyphenyl)acetamide
CID 96660374
1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea
CID 22957701
O-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate
CID 126588081
2-[(2,4-diethylphenoxy)methyl]-3-ethylphenol
CID 122626793
2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile
CID 22688294
1-[(2-ethylphenoxy)methyl]-3-[(2-methylphenyl)methyl]urea
CID 108893488

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dicyano-2-methylanilino)-3-[(2,4-diethylphenoxy)methyl]urea?
The IUPAC name of 1-(4,5-dicyano-2-methylanilino)-3-[(2,4-diethylphenoxy)methyl]urea (CID 20670689) is 1-(4,5-dicyano-2-methylanilino)-3-[(2,4-diethylphenoxy)methyl]urea.
What is the SMILES notation for 1-(4,5-dicyano-2-methylanilino)-3-[(2,4-diethylphenoxy)methyl]urea?
The canonical SMILES for 1-(4,5-dicyano-2-methylanilino)-3-[(2,4-diethylphenoxy)methyl]urea is CCc1ccc(OCNC(=O)NNc2cc(C#N)c(C#N)cc2C)c(CC)c1.
What is the InChIKey of 1-(4,5-dicyano-2-methylanilino)-3-[(2,4-diethylphenoxy)methyl]urea?
The InChIKey is GGRWFGRTFNCPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-4-15-6-7-20(16(5-2)9-15)28-13-24-21(27)26-25-19-10-18(12-23)17(11-22)8-14(19)3/h6-10,25H,4-5,13H2,1-3H3,(H2,24,26,27).
What are the key properties of 1-(4,5-dicyano-2-methylanilino)-3-[(2,4-diethylphenoxy)methyl]urea?
1-(4,5-dicyano-2-methylanilino)-3-[(2,4-diethylphenoxy)methyl]urea has a molecular weight of 377.45 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dicyano-2-methylanilino)-3-[(2,4-diethylphenoxy)methyl]urea is sourced from PubChem (CID 20670689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).