(2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide

C23H38N4O2+2 — CID 9435308

IUPAC(2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCc1cccc(NC(=O)C[NH+]2CC[NH+]([C@@H](C)C(=O)NC3CCCCC3)CC2)c1C
InChIInChI=1S/C23H36N4O2/c1-17-8-7-11-21(18(17)2)25-22(28)16-26-12-14-27(15-13-26)19(3)23(29)24-20-9-5-4-6-10-20/h7-8,11,19-20H,4-6,9-10,12-16H2,1-3H3,(H,24,29)(H,25,28)/p+2/t19-/m0/s1
InChIKeyTVEVNYILXAMFNZ-IBGZPJMESA-P
MW402.58 g/mol
LogP-0.14
Rot. Bonds6

About (2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide

(2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9435308) has the molecular formula C23H38N4O2+2 and a molecular weight of 402.58 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID9435308
Molecular FormulaC23H38N4O2+2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name(2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCc1cccc(NC(=O)C[NH+]2CC[NH+]([C@@H](C)C(=O)NC3CCCCC3)CC2)c1C
InChIInChI=1S/C23H36N4O2/c1-17-8-7-11-21(18(17)2)25-22(28)16-26-12-14-27(15-13-26)19(3)23(29)24-20-9-5-4-6-10-20/h7-8,11,19-20H,4-6,9-10,12-16H2,1-3H3,(H,24,29)(H,25,28)/p+2/t19-/m0/s1
InChIKeyTVEVNYILXAMFNZ-IBGZPJMESA-P
XLogP-0.14
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze (2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide with MolForge

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Related Compounds

N-cyclopentyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9118004
(2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide
CID 9435262
(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11943813
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9435104
(2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9257102
2-(cyclohexylcarbamoylamino)-N-(2,3-dimethylphenyl)acetamide
CID 51179268
N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711910
(2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11943835
N-(2,3-dimethylphenyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8694504
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108
(2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide
CID 2411592
2-(cycloheptylamino)-N-(2,3-dimethylphenyl)acetamide
CID 109005556

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide (CID 9435308) is (2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide is Cc1cccc(NC(=O)C[NH+]2CC[NH+]([C@@H](C)C(=O)NC3CCCCC3)CC2)c1C.
What is the InChIKey of (2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is TVEVNYILXAMFNZ-IBGZPJMESA-P. The full InChI is InChI=1S/C23H36N4O2/c1-17-8-7-11-21(18(17)2)25-22(28)16-26-12-14-27(15-13-26)19(3)23(29)24-20-9-5-4-6-10-20/h7-8,11,19-20H,4-6,9-10,12-16H2,1-3H3,(H,24,29)(H,25,28)/p+2/t19-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide?
(2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 402.58 g/mol, XLogP of -0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9435308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).