(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide

C24H40N4O2+2 — CID 11943813

IUPAC(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)CC1
InChIInChI=1S/C24H38N4O2/c1-17-8-5-6-11-21(17)25-24(30)20(4)28-14-12-27(13-15-28)16-22(29)26-23-18(2)9-7-10-19(23)3/h7,9-10,17,20-21H,5-6,8,11-16H2,1-4H3,(H,25,30)(H,26,29)/p+2/t17-,20-,21+/m0/s1
InChIKeySTVJDJZLDAFVHP-DZFGPLHGSA-P
MW416.61 g/mol
LogP0.11
Rot. Bonds6

About (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide

(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide (PubChem CID 11943813) has the molecular formula C24H40N4O2+2 and a molecular weight of 416.61 g/mol. Its IUPAC name is (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
PubChem CID11943813
Molecular FormulaC24H40N4O2+2
Molecular Weight416.61 g/mol
Exact Mass416.31
IUPAC Name(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)CC1
InChIInChI=1S/C24H38N4O2/c1-17-8-5-6-11-21(17)25-24(30)20(4)28-14-12-27(13-15-28)16-22(29)26-23-18(2)9-7-10-19(23)3/h7,9-10,17,20-21H,5-6,8,11-16H2,1-4H3,(H,25,30)(H,26,29)/p+2/t17-,20-,21+/m0/s1
InChIKeySTVJDJZLDAFVHP-DZFGPLHGSA-P
XLogP0.11
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]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

2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8744449
(2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11943835
(2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9435308
(2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11933527
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S,2S)-2-methylcyclohexyl]amino]propanamide
CID 11924348
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9034770
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-piperidin-1-ium-1-ylpropanamide
CID 9032781
(2S)-2-(azepan-1-ium-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9032997
1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9034713
(2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9257102
2-(4-methylpiperidin-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 2655039
2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8744699

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The IUPAC name of (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide (CID 11943813) is (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide.
What is the SMILES notation for (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The canonical SMILES for (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide is Cc1cccc(C)c1NC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)CC1.
What is the InChIKey of (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The InChIKey is STVJDJZLDAFVHP-DZFGPLHGSA-P. The full InChI is InChI=1S/C24H38N4O2/c1-17-8-5-6-11-21(17)25-24(30)20(4)28-14-12-27(13-15-28)16-22(29)26-23-18(2)9-7-10-19(23)3/h7,9-10,17,20-21H,5-6,8,11-16H2,1-4H3,(H,25,30)(H,26,29)/p+2/t17-,20-,21+/m0/s1.
What are the key properties of (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide has a molecular weight of 416.61 g/mol, XLogP of 0.11, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide is sourced from PubChem (CID 11943813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).