1-(5-ethylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)urea

C17H20N2O — CID 143225060

IUPAC1-(5-ethylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)urea
SMILESCCC1C=CC=C(NC(=O)Nc2ccc(C)cc2)C=C1
InChIInChI=1S/C17H20N2O/c1-3-14-5-4-6-15(12-9-14)18-17(20)19-16-10-7-13(2)8-11-16/h4-12,14H,3H2,1-2H3,(H2,18,19,20)
InChIKeyOVMHGDZXVANNEW-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.15
Rot. Bonds3

About 1-(5-ethylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)urea

1-(5-ethylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)urea (PubChem CID 143225060) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-(5-ethylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-(5-ethylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)urea
PubChem CID143225060
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name1-(5-ethylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)urea
SMILESCCC1C=CC=C(NC(=O)Nc2ccc(C)cc2)C=C1
InChIInChI=1S/C17H20N2O/c1-3-14-5-4-6-15(12-9-14)18-17(20)19-16-10-7-13(2)8-11-16/h4-12,14H,3H2,1-2H3,(H2,18,19,20)
InChIKeyOVMHGDZXVANNEW-UHFFFAOYSA-N
XLogP4.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)urea?
The IUPAC name of 1-(5-ethylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)urea (CID 143225060) is 1-(5-ethylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-(5-ethylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)urea?
The canonical SMILES for 1-(5-ethylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)urea is CCC1C=CC=C(NC(=O)Nc2ccc(C)cc2)C=C1.
What is the InChIKey of 1-(5-ethylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)urea?
The InChIKey is OVMHGDZXVANNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-3-14-5-4-6-15(12-9-14)18-17(20)19-16-10-7-13(2)8-11-16/h4-12,14H,3H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(5-ethylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)urea?
1-(5-ethylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)urea has a molecular weight of 268.36 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 143225060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).