1-[2-(4-chlorophenyl)ethyl]-3-(3,4,5-triethoxyphenyl)urea

C21H27ClN2O4 — CID 108869954

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-(3,4,5-triethoxyphenyl)urea
SMILESCCOc1cc(NC(=O)NCCc2ccc(Cl)cc2)cc(OCC)c1OCC
InChIInChI=1S/C21H27ClN2O4/c1-4-26-18-13-17(14-19(27-5-2)20(18)28-6-3)24-21(25)23-12-11-15-7-9-16(22)10-8-15/h7-10,13-14H,4-6,11-12H2,1-3H3,(H2,23,24,25)
InChIKeyOQZJHDNVINUUBW-UHFFFAOYSA-N
MW406.91 g/mol
LogP4.90
Rot. Bonds10

About 1-[2-(4-chlorophenyl)ethyl]-3-(3,4,5-triethoxyphenyl)urea

1-[2-(4-chlorophenyl)ethyl]-3-(3,4,5-triethoxyphenyl)urea (PubChem CID 108869954) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-(3,4,5-triethoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-(3,4,5-triethoxyphenyl)urea
PubChem CID108869954
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-(3,4,5-triethoxyphenyl)urea
SMILESCCOc1cc(NC(=O)NCCc2ccc(Cl)cc2)cc(OCC)c1OCC
InChIInChI=1S/C21H27ClN2O4/c1-4-26-18-13-17(14-19(27-5-2)20(18)28-6-3)24-21(25)23-12-11-15-7-9-16(22)10-8-15/h7-10,13-14H,4-6,11-12H2,1-3H3,(H2,23,24,25)
InChIKeyOQZJHDNVINUUBW-UHFFFAOYSA-N
XLogP4.90
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108891954
1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 2805176
1-(5-chloro-2-methylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869698
1-(4-ethylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869770
1-[(4-methoxyphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea
CID 108869673
1-[2-(4-chlorophenyl)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877443
3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 16574764
1-[2-(4-chlorophenyl)ethyl]-3-(6-methyl-3-pyridinyl)urea
CID 108892033
1-(4-methylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869610
1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869864
4-[2-(4-chlorophenyl)ethylcarbamoylamino]benzoic acid
CID 108891822
1-[(2-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea
CID 108869935

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(3,4,5-triethoxyphenyl)urea?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(3,4,5-triethoxyphenyl)urea (CID 108869954) is 1-[2-(4-chlorophenyl)ethyl]-3-(3,4,5-triethoxyphenyl)urea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-(3,4,5-triethoxyphenyl)urea?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-(3,4,5-triethoxyphenyl)urea is CCOc1cc(NC(=O)NCCc2ccc(Cl)cc2)cc(OCC)c1OCC.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-(3,4,5-triethoxyphenyl)urea?
The InChIKey is OQZJHDNVINUUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4/c1-4-26-18-13-17(14-19(27-5-2)20(18)28-6-3)24-21(25)23-12-11-15-7-9-16(22)10-8-15/h7-10,13-14H,4-6,11-12H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-(3,4,5-triethoxyphenyl)urea?
1-[2-(4-chlorophenyl)ethyl]-3-(3,4,5-triethoxyphenyl)urea has a molecular weight of 406.91 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-(3,4,5-triethoxyphenyl)urea is sourced from PubChem (CID 108869954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).