3-acetamido-N-methyl-N-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(4-methylphenyl)propanamide

C22H34N4O3 — CID 167823289

IUPAC3-acetamido-N-methyl-N-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(4-methylphenyl)propanamide
SMILESCNC(=O)CN1CCC(CN(C)C(=O)CC(NC(C)=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H34N4O3/c1-16-5-7-19(8-6-16)20(24-17(2)27)13-22(29)25(4)14-18-9-11-26(12-10-18)15-21(28)23-3/h5-8,18,20H,9-15H2,1-4H3,(H,23,28)(H,24,27)
InChIKeyPCLPOTPTNXSYBD-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.48
Rot. Bonds8

About 3-acetamido-N-methyl-N-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(4-methylphenyl)propanamide

3-acetamido-N-methyl-N-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(4-methylphenyl)propanamide (PubChem CID 167823289) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-acetamido-N-methyl-N-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-acetamido-N-methyl-N-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(4-methylphenyl)propanamide
PubChem CID167823289
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name3-acetamido-N-methyl-N-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(4-methylphenyl)propanamide
SMILESCNC(=O)CN1CCC(CN(C)C(=O)CC(NC(C)=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H34N4O3/c1-16-5-7-19(8-6-16)20(24-17(2)27)13-22(29)25(4)14-18-9-11-26(12-10-18)15-21(28)23-3/h5-8,18,20H,9-15H2,1-4H3,(H,23,28)(H,24,27)
InChIKeyPCLPOTPTNXSYBD-UHFFFAOYSA-N
XLogP1.48
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-acetamido-3-(4-methylphenyl)propanoyl]piperazin-1-yl]-N-methylacetamide
CID 78805058
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 119546172
3-acetamido-N-methyl-3-(4-methylphenyl)-N-(2-methylpropyl)propanamide
CID 134058928
N-[3-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 51195347
(3R)-3-acetamido-N-[(1R)-1-cyclopropylethyl]-3-(4-methylphenyl)propanamide
CID 30796495
3-acetamido-N-methyl-3-(4-methylphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119553846
N-[3-(4-hydroxypiperidin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 110883945
(2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 119238260
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
2-[4-[[2-hydroxybutyl(methyl)amino]methyl]piperidin-1-yl]-N-methylacetamide
CID 111437433
3-acetamido-3-(4-methoxyphenyl)-N-methyl-N-[1-(4-methylphenyl)ethyl]propanamide
CID 134054363
3-acetamido-N-methyl-3-(4-methylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 86852367

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-methyl-N-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(4-methylphenyl)propanamide?
The IUPAC name of 3-acetamido-N-methyl-N-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(4-methylphenyl)propanamide (CID 167823289) is 3-acetamido-N-methyl-N-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-acetamido-N-methyl-N-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(4-methylphenyl)propanamide?
The canonical SMILES for 3-acetamido-N-methyl-N-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(4-methylphenyl)propanamide is CNC(=O)CN1CCC(CN(C)C(=O)CC(NC(C)=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 3-acetamido-N-methyl-N-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(4-methylphenyl)propanamide?
The InChIKey is PCLPOTPTNXSYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-16-5-7-19(8-6-16)20(24-17(2)27)13-22(29)25(4)14-18-9-11-26(12-10-18)15-21(28)23-3/h5-8,18,20H,9-15H2,1-4H3,(H,23,28)(H,24,27).
What are the key properties of 3-acetamido-N-methyl-N-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(4-methylphenyl)propanamide?
3-acetamido-N-methyl-N-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(4-methylphenyl)propanamide has a molecular weight of 402.54 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-methyl-N-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 167823289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).