4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(4-ethoxyphenyl)piperidine-1-carboxamide

C27H36N4O6 — CID 3227058

IUPAC4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(4-ethoxyphenyl)piperidine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCC(NC(=O)C(Cc3ccc(OC)c(OC)c3)NC(C)=O)CC2)cc1
InChIInChI=1S/C27H36N4O6/c1-5-37-22-9-7-20(8-10-22)30-27(34)31-14-12-21(13-15-31)29-26(33)23(28-18(2)32)16-19-6-11-24(35-3)25(17-19)36-4/h6-11,17,21,23H,5,12-16H2,1-4H3,(H,28,32)(H,29,33)(H,30,34)
InChIKeyFIRQNVSWTFLILY-UHFFFAOYSA-N
MW512.61 g/mol
LogP2.96
Rot. Bonds10

About 4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(4-ethoxyphenyl)piperidine-1-carboxamide

4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(4-ethoxyphenyl)piperidine-1-carboxamide (PubChem CID 3227058) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(4-ethoxyphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(4-ethoxyphenyl)piperidine-1-carboxamide
PubChem CID3227058
Molecular FormulaC27H36N4O6
Molecular Weight512.61 g/mol
Exact Mass512.26
IUPAC Name4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(4-ethoxyphenyl)piperidine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCC(NC(=O)C(Cc3ccc(OC)c(OC)c3)NC(C)=O)CC2)cc1
InChIInChI=1S/C27H36N4O6/c1-5-37-22-9-7-20(8-10-22)30-27(34)31-14-12-21(13-15-31)29-26(33)23(28-18(2)32)16-19-6-11-24(35-3)25(17-19)36-4/h6-11,17,21,23H,5,12-16H2,1-4H3,(H,28,32)(H,29,33)(H,30,34)
InChIKeyFIRQNVSWTFLILY-UHFFFAOYSA-N
XLogP2.96
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(4-ethoxyphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(4-ethoxyphenyl)piperidine-1-carboxamide (CID 3227058) is 4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(4-ethoxyphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(4-ethoxyphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(4-ethoxyphenyl)piperidine-1-carboxamide is CCOc1ccc(NC(=O)N2CCC(NC(=O)C(Cc3ccc(OC)c(OC)c3)NC(C)=O)CC2)cc1.
What is the InChIKey of 4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(4-ethoxyphenyl)piperidine-1-carboxamide?
The InChIKey is FIRQNVSWTFLILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6/c1-5-37-22-9-7-20(8-10-22)30-27(34)31-14-12-21(13-15-31)29-26(33)23(28-18(2)32)16-19-6-11-24(35-3)25(17-19)36-4/h6-11,17,21,23H,5,12-16H2,1-4H3,(H,28,32)(H,29,33)(H,30,34).
What are the key properties of 4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(4-ethoxyphenyl)piperidine-1-carboxamide?
4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(4-ethoxyphenyl)piperidine-1-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 2.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(4-ethoxyphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 3227058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).