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

C16H22N2O4 — CID 125167071

IUPAC3-(1,3-benzodioxol-5-yl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea
SMILESCN(CCC[C@@H]1CCCO1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O4/c1-18(8-2-4-13-5-3-9-20-13)16(19)17-12-6-7-14-15(10-12)22-11-21-14/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,17,19)/t13-/m1/s1
InChIKeyLOSAYKLDYMITEA-CYBMUJFWSA-N
MW306.36 g/mol
LogP2.84
Rot. Bonds5

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

3-(1,3-benzodioxol-5-yl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea (PubChem CID 125167071) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea
PubChem CID125167071
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea
SMILESCN(CCC[C@@H]1CCCO1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O4/c1-18(8-2-4-13-5-3-9-20-13)16(19)17-12-6-7-14-15(10-12)22-11-21-14/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,17,19)/t13-/m1/s1
InChIKeyLOSAYKLDYMITEA-CYBMUJFWSA-N
XLogP2.84
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea with MolForge

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Related Compounds

3-(3-chloro-4-methylphenyl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea
CID 118767228
2-chloro-N-methyl-5-[[methyl-[3-[(2R)-oxolan-2-yl]propyl]carbamoyl]amino]benzamide
CID 125170840
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
CID 47135837
3-(3-benzylphenyl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea
CID 125154893
3-[4-(3-fluorophenyl)phenyl]-1-methyl-1-[3-(oxolan-2-yl)propyl]urea
CID 118761000
1-methyl-1-[3-[(2S)-oxolan-2-yl]propyl]-3-(2-phenyl-1,3-benzoxazol-5-yl)urea
CID 97436331
N-(1,3-benzodioxol-5-yl)-2-(oxan-2-yl)acetamide
CID 110426347
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8619202
3-[3-(2-ethyltetrazol-5-yl)phenyl]-1-methyl-1-[3-(oxolan-2-yl)propyl]urea
CID 72922904
3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid
CID 61185392
1-N'-(1,3-benzodioxol-5-yl)-1-N-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108973367
N-methyl-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 110745419

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea (CID 125167071) is 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea is CN(CCC[C@@H]1CCCO1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea?
The InChIKey is LOSAYKLDYMITEA-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-18(8-2-4-13-5-3-9-20-13)16(19)17-12-6-7-14-15(10-12)22-11-21-14/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,17,19)/t13-/m1/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea?
3-(1,3-benzodioxol-5-yl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea has a molecular weight of 306.36 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea is sourced from PubChem (CID 125167071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).