1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-[1-(methylamino)cyclohexyl]propan-2-one

C18H25NO — CID 116575442

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-[1-(methylamino)cyclohexyl]propan-2-one
SMILESCNC1(CC(=O)CC2Cc3ccccc32)CCCCC1
InChIInChI=1S/C18H25NO/c1-19-18(9-5-2-6-10-18)13-16(20)12-15-11-14-7-3-4-8-17(14)15/h3-4,7-8,15,19H,2,5-6,9-13H2,1H3
InChIKeyCVJRQBLRPVRJLR-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.60
Rot. Bonds5

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-[1-(methylamino)cyclohexyl]propan-2-one

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-[1-(methylamino)cyclohexyl]propan-2-one (PubChem CID 116575442) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-[1-(methylamino)cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-[1-(methylamino)cyclohexyl]propan-2-one
PubChem CID116575442
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-[1-(methylamino)cyclohexyl]propan-2-one
SMILESCNC1(CC(=O)CC2Cc3ccccc32)CCCCC1
InChIInChI=1S/C18H25NO/c1-19-18(9-5-2-6-10-18)13-16(20)12-15-11-14-7-3-4-8-17(14)15/h3-4,7-8,15,19H,2,5-6,9-13H2,1H3
InChIKeyCVJRQBLRPVRJLR-UHFFFAOYSA-N
XLogP3.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-[1-(methylamino)cyclohexyl]propan-2-one with MolForge

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-methoxycycloheptyl)ethanone
CID 116750459
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(propylamino)propan-2-one
CID 116562836
1-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cyclobutane-1-carboxamide
CID 81179569
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid
CID 79429413
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)cyclopentyl]methanol
CID 66418515
1-cyclobutyl-3-[1-(methylamino)cyclohexyl]propan-2-one
CID 116575370
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanocyclobutane-1-carboxamide
CID 78995107
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 115780164
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one
CID 66417603
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-propoxypropan-2-one
CID 66416837
1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one
CID 116595996
1-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446922

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-[1-(methylamino)cyclohexyl]propan-2-one?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-[1-(methylamino)cyclohexyl]propan-2-one (CID 116575442) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-[1-(methylamino)cyclohexyl]propan-2-one.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-[1-(methylamino)cyclohexyl]propan-2-one?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-[1-(methylamino)cyclohexyl]propan-2-one is CNC1(CC(=O)CC2Cc3ccccc32)CCCCC1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-[1-(methylamino)cyclohexyl]propan-2-one?
The InChIKey is CVJRQBLRPVRJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-19-18(9-5-2-6-10-18)13-16(20)12-15-11-14-7-3-4-8-17(14)15/h3-4,7-8,15,19H,2,5-6,9-13H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-[1-(methylamino)cyclohexyl]propan-2-one?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-[1-(methylamino)cyclohexyl]propan-2-one has a molecular weight of 271.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-[1-(methylamino)cyclohexyl]propan-2-one is sourced from PubChem (CID 116575442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).