3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea

C20H28N2O2 — CID 110012775

IUPAC3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
SMILESCN(CC1CCCCC1O)C(=O)NC1C2CCc3ccccc3C21
InChIInChI=1S/C20H28N2O2/c1-22(12-14-7-3-5-9-17(14)23)20(24)21-19-16-11-10-13-6-2-4-8-15(13)18(16)19/h2,4,6,8,14,16-19,23H,3,5,7,9-12H2,1H3,(H,21,24)
InChIKeyRREBOPUBHZRXAR-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.91
Rot. Bonds3

About 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea

3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea (PubChem CID 110012775) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
PubChem CID110012775
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
SMILESCN(CC1CCCCC1O)C(=O)NC1C2CCc3ccccc3C21
InChIInChI=1S/C20H28N2O2/c1-22(12-14-7-3-5-9-17(14)23)20(24)21-19-16-11-10-13-6-2-4-8-15(13)18(16)19/h2,4,6,8,14,16-19,23H,3,5,7,9-12H2,1H3,(H,21,24)
InChIKeyRREBOPUBHZRXAR-UHFFFAOYSA-N
XLogP2.91
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea?
The IUPAC name of 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea (CID 110012775) is 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea.
What is the SMILES notation for 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea?
The canonical SMILES for 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea is CN(CC1CCCCC1O)C(=O)NC1C2CCc3ccccc3C21.
What is the InChIKey of 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea?
The InChIKey is RREBOPUBHZRXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-22(12-14-7-3-5-9-17(14)23)20(24)21-19-16-11-10-13-6-2-4-8-15(13)18(16)19/h2,4,6,8,14,16-19,23H,3,5,7,9-12H2,1H3,(H,21,24).
What are the key properties of 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea?
3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea has a molecular weight of 328.46 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea is sourced from PubChem (CID 110012775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).