dimethyl-[3-[[2-[(2S,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium

C22H37N2O2+ — CID 7094230

IUPACdimethyl-[3-[[2-[(2S,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium
SMILESCc1ccc([C@]2(CC(=O)NCCC[NH+](C)C)CCO[C@H](C(C)C)C2)cc1
InChIInChI=1S/C22H36N2O2/c1-17(2)20-15-22(11-14-26-20,19-9-7-18(3)8-10-19)16-21(25)23-12-6-13-24(4)5/h7-10,17,20H,6,11-16H2,1-5H3,(H,23,25)/p+1/t20-,22+/m0/s1
InChIKeyVPRGUMSCKKEJOK-RBBKRZOGSA-O
MW361.55 g/mol
LogP2.11
Rot. Bonds8

About dimethyl-[3-[[2-[(2S,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium

dimethyl-[3-[[2-[(2S,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium (PubChem CID 7094230) has the molecular formula C22H37N2O2+ and a molecular weight of 361.55 g/mol. Its IUPAC name is dimethyl-[3-[[2-[(2S,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[[2-[(2S,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium
PubChem CID7094230
Molecular FormulaC22H37N2O2+
Molecular Weight361.55 g/mol
Exact Mass361.28
IUPAC Namedimethyl-[3-[[2-[(2S,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium
SMILESCc1ccc([C@]2(CC(=O)NCCC[NH+](C)C)CCO[C@H](C(C)C)C2)cc1
InChIInChI=1S/C22H36N2O2/c1-17(2)20-15-22(11-14-26-20,19-9-7-18(3)8-10-19)16-21(25)23-12-6-13-24(4)5/h7-10,17,20H,6,11-16H2,1-5H3,(H,23,25)/p+1/t20-,22+/m0/s1
InChIKeyVPRGUMSCKKEJOK-RBBKRZOGSA-O
XLogP2.11
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze dimethyl-[3-[[2-[(2S,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl-[3-[[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium
CID 7094232
2-hydroxy-2-oxoacetate;3-[[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl-dimethylazanium
CID 44664777
2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]-1-piperidin-1-ylethanone
CID 951130
4-methyl-N-[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]benzenesulfonamide
CID 3831515
(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]ethanamine
CID 6851493
N-[(2-fluorophenyl)methyl]-N-[2-[(2R,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
CID 7463562
1-(furan-2-yl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]methanimine
CID 6580000
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 6578504
2-[(2R,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl-[(1S)-1-thiophen-2-ylethyl]azanium
CID 7464224
N-[3-(dimethylamino)propyl]-2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]acetamide
CID 41130724
2-[(2S,4S)-4-phenyl-2-propan-2-yloxan-4-yl]ethylazanium
CID 7350813
2-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propanoyl]amino]ethyl-dimethylazanium
CID 7643533

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[[2-[(2S,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium?
The IUPAC name of dimethyl-[3-[[2-[(2S,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium (CID 7094230) is dimethyl-[3-[[2-[(2S,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[[2-[(2S,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium?
The canonical SMILES for dimethyl-[3-[[2-[(2S,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium is Cc1ccc([C@]2(CC(=O)NCCC[NH+](C)C)CCO[C@H](C(C)C)C2)cc1.
What is the InChIKey of dimethyl-[3-[[2-[(2S,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium?
The InChIKey is VPRGUMSCKKEJOK-RBBKRZOGSA-O. The full InChI is InChI=1S/C22H36N2O2/c1-17(2)20-15-22(11-14-26-20,19-9-7-18(3)8-10-19)16-21(25)23-12-6-13-24(4)5/h7-10,17,20H,6,11-16H2,1-5H3,(H,23,25)/p+1/t20-,22+/m0/s1.
What are the key properties of dimethyl-[3-[[2-[(2S,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium?
dimethyl-[3-[[2-[(2S,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium has a molecular weight of 361.55 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[[2-[(2S,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium is sourced from PubChem (CID 7094230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).