(2S)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide

C18H29N3O2+2 — CID 9268351

IUPAC(2S)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
SMILESC[C@@H](C(=O)Nc1ccccc1)[NH+]1CC[NH+](C[C@@H]2CCCO2)CC1
InChIInChI=1S/C18H27N3O2/c1-15(18(22)19-16-6-3-2-4-7-16)21-11-9-20(10-12-21)14-17-8-5-13-23-17/h2-4,6-7,15,17H,5,8-14H2,1H3,(H,19,22)/p+2/t15-,17-/m0/s1
InChIKeyVZEWKPUORWDZEB-RDJZCZTQSA-P
MW319.45 g/mol
LogP-1.02
Rot. Bonds5

About (2S)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide

(2S)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide (PubChem CID 9268351) has the molecular formula C18H29N3O2+2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (2S)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
PubChem CID9268351
Molecular FormulaC18H29N3O2+2
Molecular Weight319.45 g/mol
Exact Mass319.22
IUPAC Name(2S)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
SMILESC[C@@H](C(=O)Nc1ccccc1)[NH+]1CC[NH+](C[C@@H]2CCCO2)CC1
InChIInChI=1S/C18H27N3O2/c1-15(18(22)19-16-6-3-2-4-7-16)21-11-9-20(10-12-21)14-17-8-5-13-23-17/h2-4,6-7,15,17H,5,8-14H2,1H3,(H,19,22)/p+2/t15-,17-/m0/s1
InChIKeyVZEWKPUORWDZEB-RDJZCZTQSA-P
XLogP-1.02
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[4-[[(2R)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(4-sulfamoylphenyl)propanamide
CID 8007340
(2R)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(4-sulfamoylphenyl)propanamide
CID 8007336
(2R)-2-[4-[[(2R)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 9466791
(2S)-N-benzhydryl-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9321906
(2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 8774135
(2R)-N-phenyl-2-piperidin-1-ium-1-ylpropanamide
CID 7999786
(2R)-N-(2,5-dimethylphenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-2-phenylacetamide
CID 8010689
(2R)-2-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-N-phenylpropanamide
CID 95767130
N-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8773231
(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 8774423
(3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid
CID 744803
N-(2,6-dichlorophenyl)-2-[4-[[(2R)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9396214

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide?
The IUPAC name of (2S)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide (CID 9268351) is (2S)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide?
The canonical SMILES for (2S)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide is C[C@@H](C(=O)Nc1ccccc1)[NH+]1CC[NH+](C[C@@H]2CCCO2)CC1.
What is the InChIKey of (2S)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide?
The InChIKey is VZEWKPUORWDZEB-RDJZCZTQSA-P. The full InChI is InChI=1S/C18H27N3O2/c1-15(18(22)19-16-6-3-2-4-7-16)21-11-9-20(10-12-21)14-17-8-5-13-23-17/h2-4,6-7,15,17H,5,8-14H2,1H3,(H,19,22)/p+2/t15-,17-/m0/s1.
What are the key properties of (2S)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide?
(2S)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide has a molecular weight of 319.45 g/mol, XLogP of -1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 9268351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).