1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide

C27H31N3O3 — CID 24817212

IUPAC1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide
SMILESCOc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c(C)c1C
InChIInChI=1S/C27H31N3O3/c1-19-20(2)26(32-3)11-6-22(19)18-30-15-12-21(13-16-30)27(31)29-23-7-9-24(10-8-23)33-25-5-4-14-28-17-25/h4-11,14,17,21H,12-13,15-16,18H2,1-3H3,(H,29,31)
InChIKeyKHTYYLMIFQDGNX-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.35
Rot. Bonds7

About 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide

1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide (PubChem CID 24817212) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide
PubChem CID24817212
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide
SMILESCOc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c(C)c1C
InChIInChI=1S/C27H31N3O3/c1-19-20(2)26(32-3)11-6-22(19)18-30-15-12-21(13-16-30)27(31)29-23-7-9-24(10-8-23)33-25-5-4-14-28-17-25/h4-11,14,17,21H,12-13,15-16,18H2,1-3H3,(H,29,31)
InChIKeyKHTYYLMIFQDGNX-UHFFFAOYSA-N
XLogP5.35
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide (CID 24817212) is 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide is COc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c(C)c1C.
What is the InChIKey of 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide?
The InChIKey is KHTYYLMIFQDGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-19-20(2)26(32-3)11-6-22(19)18-30-15-12-21(13-16-30)27(31)29-23-7-9-24(10-8-23)33-25-5-4-14-28-17-25/h4-11,14,17,21H,12-13,15-16,18H2,1-3H3,(H,29,31).
What are the key properties of 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide?
1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 24817212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).