1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea

C18H24N2O5 — CID 94652916

IUPAC1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
SMILESO=C(NC[C@H]1COCCO1)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C18H24N2O5/c21-17(19-11-14-12-22-8-9-23-14)20-13-4-5-15-16(10-13)25-18(24-15)6-2-1-3-7-18/h4-5,10,14H,1-3,6-9,11-12H2,(H2,19,20,21)/t14-/m0/s1
InChIKeyJHWICROKDPNCJB-AWEZNQCLSA-N
MW348.40 g/mol
LogP2.66
Rot. Bonds3

About 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea

1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea (PubChem CID 94652916) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea.

Molecular Properties

Compound Name1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
PubChem CID94652916
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
SMILESO=C(NC[C@H]1COCCO1)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C18H24N2O5/c21-17(19-11-14-12-22-8-9-23-14)20-13-4-5-15-16(10-13)25-18(24-15)6-2-1-3-7-18/h4-5,10,14H,1-3,6-9,11-12H2,(H2,19,20,21)/t14-/m0/s1
InChIKeyJHWICROKDPNCJB-AWEZNQCLSA-N
XLogP2.66
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea with MolForge

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Related Compounds

1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea
CID 46786136
1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
CID 125157213
4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid
CID 122075122
4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid
CID 122074473
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 94652752
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 94652754
(2S)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yloxolane-2-carboxamide
CID 29365241
1-(1,3-oxazol-4-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 126804323
1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
CID 95258509
ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate
CID 94653303
1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(2R)-1,4-dioxan-2-yl]methyl]urea
CID 125180090
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea?
The IUPAC name of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea (CID 94652916) is 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea.
What is the SMILES notation for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea?
The canonical SMILES for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea is O=C(NC[C@H]1COCCO1)Nc1ccc2c(c1)OC1(CCCCC1)O2.
What is the InChIKey of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea?
The InChIKey is JHWICROKDPNCJB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N2O5/c21-17(19-11-14-12-22-8-9-23-14)20-13-4-5-15-16(10-13)25-18(24-15)6-2-1-3-7-18/h4-5,10,14H,1-3,6-9,11-12H2,(H2,19,20,21)/t14-/m0/s1.
What are the key properties of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea?
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea has a molecular weight of 348.40 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea is sourced from PubChem (CID 94652916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).