1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[[(1S,2R)-2-hydroxycyclohexyl]methyl]urea

C17H24N2O4 — CID 95635571

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[[(1S,2R)-2-hydroxycyclohexyl]methyl]urea
SMILESO=C(NC[C@@H]1CCCC[C@H]1O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H24N2O4/c20-14-5-2-1-4-12(14)11-18-17(21)19-13-6-7-15-16(10-13)23-9-3-8-22-15/h6-7,10,12,14,20H,1-5,8-9,11H2,(H2,18,19,21)/t12-,14+/m0/s1
InChIKeyUZXLHASHCHTMOO-GXTWGEPZSA-N
MW320.39 g/mol
LogP2.52
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[[(1S,2R)-2-hydroxycyclohexyl]methyl]urea

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[[(1S,2R)-2-hydroxycyclohexyl]methyl]urea (PubChem CID 95635571) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[[(1S,2R)-2-hydroxycyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[[(1S,2R)-2-hydroxycyclohexyl]methyl]urea
PubChem CID95635571
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[[(1S,2R)-2-hydroxycyclohexyl]methyl]urea
SMILESO=C(NC[C@@H]1CCCC[C@H]1O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H24N2O4/c20-14-5-2-1-4-12(14)11-18-17(21)19-13-6-7-15-16(10-13)23-9-3-8-22-15/h6-7,10,12,14,20H,1-5,8-9,11H2,(H2,18,19,21)/t12-,14+/m0/s1
InChIKeyUZXLHASHCHTMOO-GXTWGEPZSA-N
XLogP2.52
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[[(1S,2R)-2-hydroxycyclohexyl]methyl]urea with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064
1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-(3-methylphenyl)urea
CID 95634979
1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 47103492
2-cyclopentyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 47097716
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea
CID 47132513
2-(cyclopropylmethylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 60841575
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
1-(3,5-dichlorophenyl)-3-[(2-hydroxycyclopentyl)methyl]urea
CID 103709987
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863112
N'-cyclopentyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]oxamide
CID 17412060
N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111094927

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[[(1S,2R)-2-hydroxycyclohexyl]methyl]urea?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[[(1S,2R)-2-hydroxycyclohexyl]methyl]urea (CID 95635571) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[[(1S,2R)-2-hydroxycyclohexyl]methyl]urea.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[[(1S,2R)-2-hydroxycyclohexyl]methyl]urea?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[[(1S,2R)-2-hydroxycyclohexyl]methyl]urea is O=C(NC[C@@H]1CCCC[C@H]1O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[[(1S,2R)-2-hydroxycyclohexyl]methyl]urea?
The InChIKey is UZXLHASHCHTMOO-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H24N2O4/c20-14-5-2-1-4-12(14)11-18-17(21)19-13-6-7-15-16(10-13)23-9-3-8-22-15/h6-7,10,12,14,20H,1-5,8-9,11H2,(H2,18,19,21)/t12-,14+/m0/s1.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[[(1S,2R)-2-hydroxycyclohexyl]methyl]urea?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[[(1S,2R)-2-hydroxycyclohexyl]methyl]urea has a molecular weight of 320.39 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[[(1S,2R)-2-hydroxycyclohexyl]methyl]urea is sourced from PubChem (CID 95635571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).