1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea;molecular hydrogen;propane

C22H38N2O — CID 144833912

IUPAC1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea;molecular hydrogen;propane
SMILESCCC.O=C(NCCC1=CC=CCC=C1)NCCC1=CCCCC=C1.[H][H].[H][H]
InChIInChI=1S/C19H26N2O.C3H8.2H2/c22-19(20-15-13-17-9-5-1-2-6-10-17)21-16-14-18-11-7-3-4-8-12-18;1-3-2;;/h1,5-7,9-12H,2-4,8,13-16H2,(H2,20,21,22);3H2,1-2H3;2*1H
InChIKeyBANBHGDTGPVOCE-UHFFFAOYSA-N
MW346.56 g/mol
LogP6.08
Rot. Bonds6

About 1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea;molecular hydrogen;propane

1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea;molecular hydrogen;propane (PubChem CID 144833912) has the molecular formula C22H38N2O and a molecular weight of 346.56 g/mol. Its IUPAC name is 1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea;molecular hydrogen;propane.

Molecular Properties

Compound Name1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea;molecular hydrogen;propane
PubChem CID144833912
Molecular FormulaC22H38N2O
Molecular Weight346.56 g/mol
Exact Mass346.30
IUPAC Name1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea;molecular hydrogen;propane
SMILESCCC.O=C(NCCC1=CC=CCC=C1)NCCC1=CCCCC=C1.[H][H].[H][H]
InChIInChI=1S/C19H26N2O.C3H8.2H2/c22-19(20-15-13-17-9-5-1-2-6-10-17)21-16-14-18-11-7-3-4-8-12-18;1-3-2;;/h1,5-7,9-12H,2-4,8,13-16H2,(H2,20,21,22);3H2,1-2H3;2*1H
InChIKeyBANBHGDTGPVOCE-UHFFFAOYSA-N
XLogP6.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea;molecular hydrogen;propane?
The IUPAC name of 1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea;molecular hydrogen;propane (CID 144833912) is 1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea;molecular hydrogen;propane.
What is the SMILES notation for 1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea;molecular hydrogen;propane?
The canonical SMILES for 1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea;molecular hydrogen;propane is CCC.O=C(NCCC1=CC=CCC=C1)NCCC1=CCCCC=C1.[H][H].[H][H].
What is the InChIKey of 1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea;molecular hydrogen;propane?
The InChIKey is BANBHGDTGPVOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O.C3H8.2H2/c22-19(20-15-13-17-9-5-1-2-6-10-17)21-16-14-18-11-7-3-4-8-12-18;1-3-2;;/h1,5-7,9-12H,2-4,8,13-16H2,(H2,20,21,22);3H2,1-2H3;2*1H.
What are the key properties of 1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea;molecular hydrogen;propane?
1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea;molecular hydrogen;propane has a molecular weight of 346.56 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea;molecular hydrogen;propane is sourced from PubChem (CID 144833912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).