(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide

C24H33N4O2+ — CID 8725879

IUPAC(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@H](C)[NH+]2CCN(c3ccccc3C)CC2)cc1
InChIInChI=1S/C24H32N4O2/c1-18-9-11-21(12-10-18)25-23(29)17-26(4)24(30)20(3)27-13-15-28(16-14-27)22-8-6-5-7-19(22)2/h5-12,20H,13-17H2,1-4H3,(H,25,29)/p+1/t20-/m0/s1
InChIKeyWVCLAXIHLMTAGD-FQEVSTJZSA-O
MW409.55 g/mol
LogP1.49
Rot. Bonds6

About (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide

(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 8725879) has the molecular formula C24H33N4O2+ and a molecular weight of 409.55 g/mol. Its IUPAC name is (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID8725879
Molecular FormulaC24H33N4O2+
Molecular Weight409.55 g/mol
Exact Mass409.26
IUPAC Name(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@H](C)[NH+]2CCN(c3ccccc3C)CC2)cc1
InChIInChI=1S/C24H32N4O2/c1-18-9-11-21(12-10-18)25-23(29)17-26(4)24(30)20(3)27-13-15-28(16-14-27)22-8-6-5-7-19(22)2/h5-12,20H,13-17H2,1-4H3,(H,25,29)/p+1/t20-/m0/s1
InChIKeyWVCLAXIHLMTAGD-FQEVSTJZSA-O
XLogP1.49
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8546799
(2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 8895935
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 8902549
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 17494408
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 17484909
ethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8931364
(2S)-2-(2,3-dihydroindol-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 8704392
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 8687371
(2R)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 8725307
(2S)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 8725347
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-piperidin-1-ylpropanamide
CID 8894647
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 8591052

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide (CID 8725879) is (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide is Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)[NH+]2CCN(c3ccccc3C)CC2)cc1.
What is the InChIKey of (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is WVCLAXIHLMTAGD-FQEVSTJZSA-O. The full InChI is InChI=1S/C24H32N4O2/c1-18-9-11-21(12-10-18)25-23(29)17-26(4)24(30)20(3)27-13-15-28(16-14-27)22-8-6-5-7-19(22)2/h5-12,20H,13-17H2,1-4H3,(H,25,29)/p+1/t20-/m0/s1.
What are the key properties of (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide?
(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 409.55 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 8725879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).