2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide

C23H27N3O3 — CID 67193184

IUPAC2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCCOc1cccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)c1
InChIInChI=1S/C23H27N3O3/c1-2-29-19-7-3-5-16(13-19)14-25-11-9-18(10-12-25)26-15-17-6-4-8-20(22(24)27)21(17)23(26)28/h3-8,13,18H,2,9-12,14-15H2,1H3,(H2,24,27)
InChIKeyMXSZWVMTWCTPEC-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.80
Rot. Bonds6

About 2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide

2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 67193184) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
PubChem CID67193184
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCCOc1cccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)c1
InChIInChI=1S/C23H27N3O3/c1-2-29-19-7-3-5-16(13-19)14-25-11-9-18(10-12-25)26-15-17-6-4-8-20(22(24)27)21(17)23(26)28/h3-8,13,18H,2,9-12,14-15H2,1H3,(H2,24,27)
InChIKeyMXSZWVMTWCTPEC-UHFFFAOYSA-N
XLogP2.80
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of 2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide (CID 67193184) is 2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for 2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for 2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide is CCOc1cccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)c1.
What is the InChIKey of 2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is MXSZWVMTWCTPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-2-29-19-7-3-5-16(13-19)14-25-11-9-18(10-12-25)26-15-17-6-4-8-20(22(24)27)21(17)23(26)28/h3-8,13,18H,2,9-12,14-15H2,1H3,(H2,24,27).
What are the key properties of 2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 67193184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).