1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea

C20H25ClN2O4 — CID 112976514

IUPAC1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NCCOc2ccc(Cl)cc2C)cc1OC
InChIInChI=1S/C20H25ClN2O4/c1-14-12-16(21)5-7-17(14)27-11-10-23-20(24)22-9-8-15-4-6-18(25-2)19(13-15)26-3/h4-7,12-13H,8-11H2,1-3H3,(H2,22,23,24)
InChIKeyIOKXYQASOHUZHT-UHFFFAOYSA-N
MW392.88 g/mol
LogP3.59
Rot. Bonds9

About 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea

1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea (PubChem CID 112976514) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
PubChem CID112976514
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Name1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NCCOc2ccc(Cl)cc2C)cc1OC
InChIInChI=1S/C20H25ClN2O4/c1-14-12-16(21)5-7-17(14)27-11-10-23-20(24)22-9-8-15-4-6-18(25-2)19(13-15)26-3/h4-7,12-13H,8-11H2,1-3H3,(H2,22,23,24)
InChIKeyIOKXYQASOHUZHT-UHFFFAOYSA-N
XLogP3.59
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 112976506
1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 112976538
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methylphenoxy)ethyl]urea
CID 60544165
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
N-[2-(4-chloro-2-methylphenoxy)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 113102607
3-(4-chloro-2-methylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 109027769
1-(5-chloro-2-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
CID 108891555
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-methylphenyl)urea
CID 60544439
1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 112976610
N-[2-(4-chloro-2-methylphenoxy)ethyl]-2,6-dimethoxybenzamide
CID 113102587
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
2-(2,4-dichlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1101338

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The IUPAC name of 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea (CID 112976514) is 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea is COc1ccc(CCNC(=O)NCCOc2ccc(Cl)cc2C)cc1OC.
What is the InChIKey of 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The InChIKey is IOKXYQASOHUZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O4/c1-14-12-16(21)5-7-17(14)27-11-10-23-20(24)22-9-8-15-4-6-18(25-2)19(13-15)26-3/h4-7,12-13H,8-11H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea has a molecular weight of 392.88 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea is sourced from PubChem (CID 112976514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).