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

C25H35N3O2+2 — CID 9321906

IUPAC(2S)-N-benzhydryl-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESC[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CC[NH+](C[C@@H]2CCCO2)CC1
InChIInChI=1S/C25H33N3O2/c1-20(28-16-14-27(15-17-28)19-23-13-8-18-30-23)25(29)26-24(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,20,23-24H,8,13-19H2,1H3,(H,26,29)/p+2/t20-,23-/m0/s1
InChIKeyNHDGPRQUKLTQJY-REWPJTCUSA-P
MW409.57 g/mol
LogP0.24
Rot. Bonds7

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

(2S)-N-benzhydryl-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9321906) has the molecular formula C25H35N3O2+2 and a molecular weight of 409.57 g/mol. Its IUPAC name is (2S)-N-benzhydryl-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-benzhydryl-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID9321906
Molecular FormulaC25H35N3O2+2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name(2S)-N-benzhydryl-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESC[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CC[NH+](C[C@@H]2CCCO2)CC1
InChIInChI=1S/C25H33N3O2/c1-20(28-16-14-27(15-17-28)19-23-13-8-18-30-23)25(29)26-24(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,20,23-24H,8,13-19H2,1H3,(H,26,29)/p+2/t20-,23-/m0/s1
InChIKeyNHDGPRQUKLTQJY-REWPJTCUSA-P
XLogP0.24
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-N-benzhydryl-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]propanamide with MolForge

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Related Compounds

(2S)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 9268351
(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
(2R)-N-(2,5-dimethylphenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-2-phenylacetamide
CID 8010689
3-[(2S)-oxolan-2-yl]-N-[phenyl(pyridin-4-yl)methyl]propanamide
CID 166301428
ethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532130
N-(2,6-dichlorophenyl)-2-[4-[[(2R)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9396214
N-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8773231
(3R)-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylbutanamide
CID 1122236
(3S)-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylbutanamide
CID 1122235
3-amino-2-methyl-N-(oxolan-2-ylmethyl)-3-phenylpropanamide;hydrochloride
CID 119670098

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzhydryl-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-N-benzhydryl-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]propanamide (CID 9321906) is (2S)-N-benzhydryl-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-benzhydryl-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-N-benzhydryl-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]propanamide is C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CC[NH+](C[C@@H]2CCCO2)CC1.
What is the InChIKey of (2S)-N-benzhydryl-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is NHDGPRQUKLTQJY-REWPJTCUSA-P. The full InChI is InChI=1S/C25H33N3O2/c1-20(28-16-14-27(15-17-28)19-23-13-8-18-30-23)25(29)26-24(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,20,23-24H,8,13-19H2,1H3,(H,26,29)/p+2/t20-,23-/m0/s1.
What are the key properties of (2S)-N-benzhydryl-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]propanamide?
(2S)-N-benzhydryl-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 409.57 g/mol, XLogP of 0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzhydryl-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9321906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).