2-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propanoyl]amino]ethyl-dimethylazanium

C21H35N2O2+ — CID 7643533

IUPAC2-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propanoyl]amino]ethyl-dimethylazanium
SMILESCc1ccc([C@@H](CC(=O)NCC[NH+](C)C)[C@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C21H34N2O2/c1-16-6-8-17(9-7-16)19(14-20(24)22-11-12-23(4)5)18-10-13-25-21(2,3)15-18/h6-9,18-19H,10-15H2,1-5H3,(H,22,24)/p+1/t18-,19+/m0/s1
InChIKeyNPNUTSYTZRGBMM-RBUKOAKNSA-O
MW347.52 g/mol
LogP1.93
Rot. Bonds7

About 2-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propanoyl]amino]ethyl-dimethylazanium

2-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propanoyl]amino]ethyl-dimethylazanium (PubChem CID 7643533) has the molecular formula C21H35N2O2+ and a molecular weight of 347.52 g/mol. Its IUPAC name is 2-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propanoyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propanoyl]amino]ethyl-dimethylazanium
PubChem CID7643533
Molecular FormulaC21H35N2O2+
Molecular Weight347.52 g/mol
Exact Mass347.27
IUPAC Name2-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propanoyl]amino]ethyl-dimethylazanium
SMILESCc1ccc([C@@H](CC(=O)NCC[NH+](C)C)[C@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C21H34N2O2/c1-16-6-8-17(9-7-16)19(14-20(24)22-11-12-23(4)5)18-10-13-25-21(2,3)15-18/h6-9,18-19H,10-15H2,1-5H3,(H,22,24)/p+1/t18-,19+/m0/s1
InChIKeyNPNUTSYTZRGBMM-RBUKOAKNSA-O
XLogP1.93
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.52
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propanoyl]amino]ethyl-dimethylazanium with MolForge

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Related Compounds

(3R)-N-[3-(diethylamino)propyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propanamide
CID 7642717
3-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azaniumyl]propyl-dimethylazanium
CID 7643712
(3S)-N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide
CID 40817108
(3S)-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide
CID 40817112
3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid
CID 649009
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine
CID 751685
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium
CID 6936972
(3S)-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide
CID 163074860
4-[[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 2172874
3-cyclopropyl-3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 110297316
N-[3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propyl]-2-methyloxolane-2-carboxamide
CID 46954592
3-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-dimethylazanium
CID 7644088

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propanoyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propanoyl]amino]ethyl-dimethylazanium (CID 7643533) is 2-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propanoyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propanoyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propanoyl]amino]ethyl-dimethylazanium is Cc1ccc([C@@H](CC(=O)NCC[NH+](C)C)[C@H]2CCOC(C)(C)C2)cc1.
What is the InChIKey of 2-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propanoyl]amino]ethyl-dimethylazanium?
The InChIKey is NPNUTSYTZRGBMM-RBUKOAKNSA-O. The full InChI is InChI=1S/C21H34N2O2/c1-16-6-8-17(9-7-16)19(14-20(24)22-11-12-23(4)5)18-10-13-25-21(2,3)15-18/h6-9,18-19H,10-15H2,1-5H3,(H,22,24)/p+1/t18-,19+/m0/s1.
What are the key properties of 2-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propanoyl]amino]ethyl-dimethylazanium?
2-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propanoyl]amino]ethyl-dimethylazanium has a molecular weight of 347.52 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propanoyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 7643533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).