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

C17H26N2O3 — CID 786964

IUPAC1-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NC2CCCCC2)cc1OC
InChIInChI=1S/C17H26N2O3/c1-21-15-9-8-13(12-16(15)22-2)10-11-18-17(20)19-14-6-4-3-5-7-14/h8-9,12,14H,3-7,10-11H2,1-2H3,(H2,18,19,20)
InChIKeyDCWQLPYJVWCAJE-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.88
Rot. Bonds6

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

1-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea (PubChem CID 786964) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
PubChem CID786964
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NC2CCCCC2)cc1OC
InChIInChI=1S/C17H26N2O3/c1-21-15-9-8-13(12-16(15)22-2)10-11-18-17(20)19-14-6-4-3-5-7-14/h8-9,12,14H,3-7,10-11H2,1-2H3,(H2,18,19,20)
InChIKeyDCWQLPYJVWCAJE-UHFFFAOYSA-N
XLogP2.88
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The IUPAC name of 1-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea (CID 786964) is 1-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea is COc1ccc(CCNC(=O)NC2CCCCC2)cc1OC.
What is the InChIKey of 1-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The InChIKey is DCWQLPYJVWCAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-21-15-9-8-13(12-16(15)22-2)10-11-18-17(20)19-14-6-4-3-5-7-14/h8-9,12,14H,3-7,10-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
1-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea has a molecular weight of 306.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea is sourced from PubChem (CID 786964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).