(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-propan-2-ylphenyl)propanamide

C17H29N3O+2 — CID 8896302

IUPAC(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccc(NC(=O)[C@H](C)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C17H27N3O/c1-13(2)15-5-7-16(8-6-15)18-17(21)14(3)20-11-9-19(4)10-12-20/h5-8,13-14H,9-12H2,1-4H3,(H,18,21)/p+2/t14-/m0/s1
InChIKeyCYROUASTLALCBQ-AWEZNQCLSA-P
MW291.44 g/mol
LogP-0.45
Rot. Bonds4

About (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-propan-2-ylphenyl)propanamide

(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 8896302) has the molecular formula C17H29N3O+2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-propan-2-ylphenyl)propanamide
PubChem CID8896302
Molecular FormulaC17H29N3O+2
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccc(NC(=O)[C@H](C)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C17H27N3O/c1-13(2)15-5-7-16(8-6-15)18-17(21)14(3)20-11-9-19(4)10-12-20/h5-8,13-14H,9-12H2,1-4H3,(H,18,21)/p+2/t14-/m0/s1
InChIKeyCYROUASTLALCBQ-AWEZNQCLSA-P
XLogP-0.45
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-N-(4-acetylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 8896665
(2R)-N-(4-ethoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 9250047
(2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 8774085
(2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 8774331
(2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 9250051
(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate
CID 7421988
(2R)-N-phenyl-2-piperidin-1-ium-1-ylpropanamide
CID 7999786
(2S)-N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 9250059
(2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 9267789
(2R)-N-(4-ethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274915
(2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774553
(2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide
CID 9460347

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-propan-2-ylphenyl)propanamide?
The IUPAC name of (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-propan-2-ylphenyl)propanamide (CID 8896302) is (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-propan-2-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-propan-2-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-propan-2-ylphenyl)propanamide is CC(C)c1ccc(NC(=O)[C@H](C)[NH+]2CC[NH+](C)CC2)cc1.
What is the InChIKey of (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-propan-2-ylphenyl)propanamide?
The InChIKey is CYROUASTLALCBQ-AWEZNQCLSA-P. The full InChI is InChI=1S/C17H27N3O/c1-13(2)15-5-7-16(8-6-15)18-17(21)14(3)20-11-9-19(4)10-12-20/h5-8,13-14H,9-12H2,1-4H3,(H,18,21)/p+2/t14-/m0/s1.
What are the key properties of (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-propan-2-ylphenyl)propanamide?
(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 291.44 g/mol, XLogP of -0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 8896302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).