ethyl 1-[5-[[3-(4-methoxyphenyl)-4-methylphenyl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate

C28H31N3O4 — CID 59318099

IUPACethyl 1-[5-[[3-(4-methoxyphenyl)-4-methylphenyl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(C(=O)Nc3ccc(C)c(-c4ccc(OC)cc4)c3)cn2)CC1
InChIInChI=1S/C28H31N3O4/c1-4-35-28(33)21-13-15-31(16-14-21)26-12-8-22(18-29-26)27(32)30-23-9-5-19(2)25(17-23)20-6-10-24(34-3)11-7-20/h5-12,17-18,21H,4,13-16H2,1-3H3,(H,30,32)
InChIKeyLCDUXVZCTNIMBM-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.10
Rot. Bonds7

About ethyl 1-[5-[[3-(4-methoxyphenyl)-4-methylphenyl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[5-[[3-(4-methoxyphenyl)-4-methylphenyl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 59318099) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is ethyl 1-[5-[[3-(4-methoxyphenyl)-4-methylphenyl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[[3-(4-methoxyphenyl)-4-methylphenyl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID59318099
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Nameethyl 1-[5-[[3-(4-methoxyphenyl)-4-methylphenyl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(C(=O)Nc3ccc(C)c(-c4ccc(OC)cc4)c3)cn2)CC1
InChIInChI=1S/C28H31N3O4/c1-4-35-28(33)21-13-15-31(16-14-21)26-12-8-22(18-29-26)27(32)30-23-9-5-19(2)25(17-23)20-6-10-24(34-3)11-7-20/h5-12,17-18,21H,4,13-16H2,1-3H3,(H,30,32)
InChIKeyLCDUXVZCTNIMBM-UHFFFAOYSA-N
XLogP5.10
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[5-[(3-methyl-4-phenylphenyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
CID 59318171
ethyl 1-(5-acetyl-2-pyridinyl)piperidine-4-carboxylate
CID 66656004
ethyl 4-[5-[(4-methoxybenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014232
N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 113015890
ethyl 1-(6-methoxyquinolin-2-yl)piperidine-4-carboxylate
CID 141431671
ethyl 3-[[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]propanoate
CID 143994466
ethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate
CID 90519480
ethyl 1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate
CID 53054466
ethyl 1-[5-[(4-methoxybenzoyl)amino]-2-piperazin-1-ylpyridine-3-carbonyl]piperidine-4-carboxylate
CID 53108497
ethyl 1-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate
CID 46097541
N-[6-(azepan-1-yl)-3-pyridinyl]-4-methyl-3-(4-methylsulfanylphenyl)benzamide
CID 24775272
ethyl 1-(6-methoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate
CID 2852074

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[3-(4-methoxyphenyl)-4-methylphenyl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[[3-(4-methoxyphenyl)-4-methylphenyl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate (CID 59318099) is ethyl 1-[5-[[3-(4-methoxyphenyl)-4-methylphenyl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[[3-(4-methoxyphenyl)-4-methylphenyl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[[3-(4-methoxyphenyl)-4-methylphenyl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(C(=O)Nc3ccc(C)c(-c4ccc(OC)cc4)c3)cn2)CC1.
What is the InChIKey of ethyl 1-[5-[[3-(4-methoxyphenyl)-4-methylphenyl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is LCDUXVZCTNIMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-4-35-28(33)21-13-15-31(16-14-21)26-12-8-22(18-29-26)27(32)30-23-9-5-19(2)25(17-23)20-6-10-24(34-3)11-7-20/h5-12,17-18,21H,4,13-16H2,1-3H3,(H,30,32).
What are the key properties of ethyl 1-[5-[[3-(4-methoxyphenyl)-4-methylphenyl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[5-[[3-(4-methoxyphenyl)-4-methylphenyl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[[3-(4-methoxyphenyl)-4-methylphenyl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 59318099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).