RO 116 1148

C19H28N2O3 — CID 44391713

IUPACN-[(1-butylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCCCCN1CCC(CC1)CNC(=O)C2=C3C(=CC=C2)OCCO3
InChIInChI=1S/C19H28N2O3/c1-2-3-9-21-10-7-15(8-11-21)14-20-19(22)16-5-4-6-17-18(16)24-13-12-23-17/h4-6,15H,2-3,7-14H2,1H3,(H,20,22)
InChIKeyVBFBEYXWJLASJA-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.90
Rot. Bonds6

About RO 116 1148

RO 116 1148 (PubChem CID 44391713) has the molecular formula C19H28N2O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is N-[(1-butylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameRO 116 1148
PubChem CID44391713
Molecular FormulaC19H28N2O3
Molecular Weight332.40 g/mol
Exact Mass332.21
IUPAC NameN-[(1-butylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCCCCN1CCC(CC1)CNC(=O)C2=C3C(=CC=C2)OCCO3
InChIInChI=1S/C19H28N2O3/c1-2-3-9-21-10-7-15(8-11-21)14-20-19(22)16-5-4-6-17-18(16)24-13-12-23-17/h4-6,15H,2-3,7-14H2,1H3,(H,20,22)
InChIKeyVBFBEYXWJLASJA-UHFFFAOYSA-N
XLogP2.90
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity396

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of RO 116 1148?
The IUPAC name of RO 116 1148 (CID 44391713) is N-[(1-butylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for RO 116 1148?
The canonical SMILES for RO 116 1148 is CCCCN1CCC(CC1)CNC(=O)C2=C3C(=CC=C2)OCCO3.
What is the InChIKey of RO 116 1148?
The InChIKey is VBFBEYXWJLASJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-2-3-9-21-10-7-15(8-11-21)14-20-19(22)16-5-4-6-17-18(16)24-13-12-23-17/h4-6,15H,2-3,7-14H2,1H3,(H,20,22).
What are the key properties of RO 116 1148?
RO 116 1148 has a molecular weight of 332.40 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for RO 116 1148 is sourced from PubChem (CID 44391713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).