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

C27H36N4O5 — CID 3227057

IUPAC4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(2-ethylphenyl)piperidine-1-carboxamide
SMILESCCc1ccccc1NC(=O)N1CCC(NC(=O)C(Cc2ccc(OC)c(OC)c2)NC(C)=O)CC1
InChIInChI=1S/C27H36N4O5/c1-5-20-8-6-7-9-22(20)30-27(34)31-14-12-21(13-15-31)29-26(33)23(28-18(2)32)16-19-10-11-24(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)
InChIKeyDXJVCDNMXADWFH-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.13
Rot. Bonds9

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

4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(2-ethylphenyl)piperidine-1-carboxamide (PubChem CID 3227057) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(2-ethylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(2-ethylphenyl)piperidine-1-carboxamide
PubChem CID3227057
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Name4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(2-ethylphenyl)piperidine-1-carboxamide
SMILESCCc1ccccc1NC(=O)N1CCC(NC(=O)C(Cc2ccc(OC)c(OC)c2)NC(C)=O)CC1
InChIInChI=1S/C27H36N4O5/c1-5-20-8-6-7-9-22(20)30-27(34)31-14-12-21(13-15-31)29-26(33)23(28-18(2)32)16-19-10-11-24(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)
InChIKeyDXJVCDNMXADWFH-UHFFFAOYSA-N
XLogP3.13
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(2-ethylphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(2-ethylphenyl)piperidine-1-carboxamide (CID 3227057) is 4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(2-ethylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(2-ethylphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(2-ethylphenyl)piperidine-1-carboxamide is CCc1ccccc1NC(=O)N1CCC(NC(=O)C(Cc2ccc(OC)c(OC)c2)NC(C)=O)CC1.
What is the InChIKey of 4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(2-ethylphenyl)piperidine-1-carboxamide?
The InChIKey is DXJVCDNMXADWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-5-20-8-6-7-9-22(20)30-27(34)31-14-12-21(13-15-31)29-26(33)23(28-18(2)32)16-19-10-11-24(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-(2-ethylphenyl)piperidine-1-carboxamide?
4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(2-ethylphenyl)piperidine-1-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(2-ethylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 3227057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).