1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]urea

C18H27N3O3 — CID 98954725

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]urea
SMILESC[C@@H]1C[C@H](C)CN(C[C@H](C)NC(=O)Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H27N3O3/c1-12-6-13(2)9-21(8-12)10-14(3)19-18(22)20-15-4-5-16-17(7-15)24-11-23-16/h4-5,7,12-14H,6,8-11H2,1-3H3,(H2,19,20,22)/t12-,13+,14-/m0/s1
InChIKeyTXXIQJMGQHYJBI-MJBXVCDLSA-N
MW333.43 g/mol
LogP2.90
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]urea (PubChem CID 98954725) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]urea
PubChem CID98954725
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]urea
SMILESC[C@@H]1C[C@H](C)CN(C[C@H](C)NC(=O)Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H27N3O3/c1-12-6-13(2)9-21(8-12)10-14(3)19-18(22)20-15-4-5-16-17(7-15)24-11-23-16/h4-5,7,12-14H,6,8-11H2,1-3H3,(H2,19,20,22)/t12-,13+,14-/m0/s1
InChIKeyTXXIQJMGQHYJBI-MJBXVCDLSA-N
XLogP2.90
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 94681442
1-(1,3-benzodioxol-5-yl)-3-[1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea
CID 91813586
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]urea
CID 86952590
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
N-(1,3-benzodioxol-5-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930384
(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]urea (CID 98954725) is 1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]urea is C[C@@H]1C[C@H](C)CN(C[C@H](C)NC(=O)Nc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]urea?
The InChIKey is TXXIQJMGQHYJBI-MJBXVCDLSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12-6-13(2)9-21(8-12)10-14(3)19-18(22)20-15-4-5-16-17(7-15)24-11-23-16/h4-5,7,12-14H,6,8-11H2,1-3H3,(H2,19,20,22)/t12-,13+,14-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]urea has a molecular weight of 333.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]urea is sourced from PubChem (CID 98954725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).