3,6,6-trimethyl-4-oxo-N-(1-phenylpiperidin-3-yl)-5,7-dihydro-1-benzofuran-2-carboxamide

C23H28N2O3 — CID 86954412

IUPAC3,6,6-trimethyl-4-oxo-N-(1-phenylpiperidin-3-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC2CCCN(c3ccccc3)C2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H28N2O3/c1-15-20-18(26)12-23(2,3)13-19(20)28-21(15)22(27)24-16-8-7-11-25(14-16)17-9-5-4-6-10-17/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,24,27)
InChIKeyQSHZJESSHPBRKR-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.14
Rot. Bonds3

About 3,6,6-trimethyl-4-oxo-N-(1-phenylpiperidin-3-yl)-5,7-dihydro-1-benzofuran-2-carboxamide

3,6,6-trimethyl-4-oxo-N-(1-phenylpiperidin-3-yl)-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 86954412) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3,6,6-trimethyl-4-oxo-N-(1-phenylpiperidin-3-yl)-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,6,6-trimethyl-4-oxo-N-(1-phenylpiperidin-3-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID86954412
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name3,6,6-trimethyl-4-oxo-N-(1-phenylpiperidin-3-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC2CCCN(c3ccccc3)C2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H28N2O3/c1-15-20-18(26)12-23(2,3)13-19(20)28-21(15)22(27)24-16-8-7-11-25(14-16)17-9-5-4-6-10-17/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,24,27)
InChIKeyQSHZJESSHPBRKR-UHFFFAOYSA-N
XLogP4.14
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,6,6-trimethyl-4-oxo-N-(1-phenylpiperidin-3-yl)-5,7-dihydro-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

[(3R)-1-phenylpiperidin-3-yl]carbamic acid
CID 89499357
(1-phenylpiperidin-3-yl)urea
CID 121416777
3,5-dihydroxy-N-[(3R)-1-phenylpiperidin-3-yl]benzamide
CID 99635756
1-methyl-N-(1-phenylpiperidin-3-yl)piperidine-4-carboxamide
CID 167845265
2-fluoro-N-(1-phenylpiperidin-3-yl)benzamide
CID 136525999
N-[(2S)-2-hydroxy-3-phenoxypropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 94452060
N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268645
3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51087082
4-methoxy-N-(1-phenylpiperidin-3-yl)cyclohexane-1-carboxamide
CID 68873857
4-(methylamino)-N-(1-phenylpiperidin-3-yl)butanamide
CID 119888744
3,6,6-trimethyl-N-(4-nitrophenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268643
3-amino-2-methyl-N-(1-phenylpiperidin-3-yl)butanamide;dihydrochloride
CID 120504040

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-4-oxo-N-(1-phenylpiperidin-3-yl)-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 3,6,6-trimethyl-4-oxo-N-(1-phenylpiperidin-3-yl)-5,7-dihydro-1-benzofuran-2-carboxamide (CID 86954412) is 3,6,6-trimethyl-4-oxo-N-(1-phenylpiperidin-3-yl)-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,6,6-trimethyl-4-oxo-N-(1-phenylpiperidin-3-yl)-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,6,6-trimethyl-4-oxo-N-(1-phenylpiperidin-3-yl)-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC2CCCN(c3ccccc3)C2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-4-oxo-N-(1-phenylpiperidin-3-yl)-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is QSHZJESSHPBRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-15-20-18(26)12-23(2,3)13-19(20)28-21(15)22(27)24-16-8-7-11-25(14-16)17-9-5-4-6-10-17/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,24,27).
What are the key properties of 3,6,6-trimethyl-4-oxo-N-(1-phenylpiperidin-3-yl)-5,7-dihydro-1-benzofuran-2-carboxamide?
3,6,6-trimethyl-4-oxo-N-(1-phenylpiperidin-3-yl)-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-4-oxo-N-(1-phenylpiperidin-3-yl)-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 86954412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).