1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea

C17H24N2O5 — CID 38164885

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
SMILESO=C(NCCCOC[C@H]1CCCO1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H24N2O5/c20-17(18-6-2-7-21-11-14-3-1-8-22-14)19-10-13-4-5-15-16(9-13)24-12-23-15/h4-5,9,14H,1-3,6-8,10-12H2,(H2,18,19,20)/t14-/m1/s1
InChIKeyYVPORWSIHYSWMG-CQSZACIVSA-N
MW336.39 g/mol
LogP1.80
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea (PubChem CID 38164885) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
PubChem CID38164885
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
SMILESO=C(NCCCOC[C@H]1CCCO1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H24N2O5/c20-17(18-6-2-7-21-11-14-3-1-8-22-14)19-10-13-4-5-15-16(9-13)24-12-23-15/h4-5,9,14H,1-3,6-8,10-12H2,(H2,18,19,20)/t14-/m1/s1
InChIKeyYVPORWSIHYSWMG-CQSZACIVSA-N
XLogP1.80
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881604
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94177635
1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]urea
CID 87002771
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea
CID 112975008
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]urea
CID 121145357
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
1-[2-[[(2S)-oxolan-2-yl]methoxy]ethyl]-3-(thiophen-2-ylmethyl)urea
CID 95770393
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide
CID 38265207
N,N-dimethyl-4-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111409701
2-(2-methylphenyl)-N-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]acetamide
CID 94421971
1-(4-chlorophenyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
CID 40798942

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea (CID 38164885) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea is O=C(NCCCOC[C@H]1CCCO1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea?
The InChIKey is YVPORWSIHYSWMG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N2O5/c20-17(18-6-2-7-21-11-14-3-1-8-22-14)19-10-13-4-5-15-16(9-13)24-12-23-15/h4-5,9,14H,1-3,6-8,10-12H2,(H2,18,19,20)/t14-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea has a molecular weight of 336.39 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea is sourced from PubChem (CID 38164885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).