1-(2,4-dimethoxycyclohepta-1,3,6-trien-1-yl)-3-heptan-4-ylurea

C17H28N2O3 — CID 143043711

IUPAC1-(2,4-dimethoxycyclohepta-1,3,6-trien-1-yl)-3-heptan-4-ylurea
SMILESCCCC(CCC)NC(=O)NC1=C(OC)C=C(OC)CC=C1
InChIInChI=1S/C17H28N2O3/c1-5-8-13(9-6-2)18-17(20)19-15-11-7-10-14(21-3)12-16(15)22-4/h7,11-13H,5-6,8-10H2,1-4H3,(H2,18,19,20)
InChIKeyZORUETIIGGIZRS-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.60
Rot. Bonds8

About 1-(2,4-dimethoxycyclohepta-1,3,6-trien-1-yl)-3-heptan-4-ylurea

1-(2,4-dimethoxycyclohepta-1,3,6-trien-1-yl)-3-heptan-4-ylurea (PubChem CID 143043711) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-(2,4-dimethoxycyclohepta-1,3,6-trien-1-yl)-3-heptan-4-ylurea.

Molecular Properties

Compound Name1-(2,4-dimethoxycyclohepta-1,3,6-trien-1-yl)-3-heptan-4-ylurea
PubChem CID143043711
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-(2,4-dimethoxycyclohepta-1,3,6-trien-1-yl)-3-heptan-4-ylurea
SMILESCCCC(CCC)NC(=O)NC1=C(OC)C=C(OC)CC=C1
InChIInChI=1S/C17H28N2O3/c1-5-8-13(9-6-2)18-17(20)19-15-11-7-10-14(21-3)12-16(15)22-4/h7,11-13H,5-6,8-10H2,1-4H3,(H2,18,19,20)
InChIKeyZORUETIIGGIZRS-UHFFFAOYSA-N
XLogP3.60
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxycyclohepta-1,3,6-trien-1-yl)-3-heptan-4-ylurea?
The IUPAC name of 1-(2,4-dimethoxycyclohepta-1,3,6-trien-1-yl)-3-heptan-4-ylurea (CID 143043711) is 1-(2,4-dimethoxycyclohepta-1,3,6-trien-1-yl)-3-heptan-4-ylurea.
What is the SMILES notation for 1-(2,4-dimethoxycyclohepta-1,3,6-trien-1-yl)-3-heptan-4-ylurea?
The canonical SMILES for 1-(2,4-dimethoxycyclohepta-1,3,6-trien-1-yl)-3-heptan-4-ylurea is CCCC(CCC)NC(=O)NC1=C(OC)C=C(OC)CC=C1.
What is the InChIKey of 1-(2,4-dimethoxycyclohepta-1,3,6-trien-1-yl)-3-heptan-4-ylurea?
The InChIKey is ZORUETIIGGIZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-5-8-13(9-6-2)18-17(20)19-15-11-7-10-14(21-3)12-16(15)22-4/h7,11-13H,5-6,8-10H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-(2,4-dimethoxycyclohepta-1,3,6-trien-1-yl)-3-heptan-4-ylurea?
1-(2,4-dimethoxycyclohepta-1,3,6-trien-1-yl)-3-heptan-4-ylurea has a molecular weight of 308.42 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxycyclohepta-1,3,6-trien-1-yl)-3-heptan-4-ylurea is sourced from PubChem (CID 143043711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).