[4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]azanium

C26H39N2O+ — CID 7069263

IUPAC[4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]azanium
SMILESCN(C)c1ccc(C[NH2+]CC[C@H](Cc2ccccc2)[C@@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C26H38N2O/c1-26(2)19-24(15-17-29-26)23(18-21-8-6-5-7-9-21)14-16-27-20-22-10-12-25(13-11-22)28(3)4/h5-13,23-24,27H,14-20H2,1-4H3/p+1/t23-,24-/m1/s1
InChIKeyBHBPSUYHNUDVJC-DNQXCXABSA-O
MW395.61 g/mol
LogP4.27
Rot. Bonds9

About [4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]azanium

[4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]azanium (PubChem CID 7069263) has the molecular formula C26H39N2O+ and a molecular weight of 395.61 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]azanium.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]azanium
PubChem CID7069263
Molecular FormulaC26H39N2O+
Molecular Weight395.61 g/mol
Exact Mass395.31
IUPAC Name[4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]azanium
SMILESCN(C)c1ccc(C[NH2+]CC[C@H](Cc2ccccc2)[C@@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C26H38N2O/c1-26(2)19-24(15-17-29-26)23(18-21-8-6-5-7-9-21)14-16-27-20-22-10-12-25(13-11-22)28(3)4/h5-13,23-24,27H,14-20H2,1-4H3/p+1/t23-,24-/m1/s1
InChIKeyBHBPSUYHNUDVJC-DNQXCXABSA-O
XLogP4.27
TPSA29.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.61
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]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

4-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]iminomethyl]-N,N-dimethylaniline
CID 7658688
N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine
CID 7641114
[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium
CID 7077030
4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline
CID 23568989
4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
CID 7110204
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7077135
[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7076927
[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium
CID 2028697
[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(thiophen-2-ylmethyl)azanium
CID 7554252
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(furan-2-ylmethyl)azanium
CID 7094282
4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 7069325
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]thiophene-2-carboxamide
CID 1427142

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]azanium?
The IUPAC name of [4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]azanium (CID 7069263) is [4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]azanium.
What is the SMILES notation for [4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]azanium?
The canonical SMILES for [4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]azanium is CN(C)c1ccc(C[NH2+]CC[C@H](Cc2ccccc2)[C@@H]2CCOC(C)(C)C2)cc1.
What is the InChIKey of [4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]azanium?
The InChIKey is BHBPSUYHNUDVJC-DNQXCXABSA-O. The full InChI is InChI=1S/C26H38N2O/c1-26(2)19-24(15-17-29-26)23(18-21-8-6-5-7-9-21)14-16-27-20-22-10-12-25(13-11-22)28(3)4/h5-13,23-24,27H,14-20H2,1-4H3/p+1/t23-,24-/m1/s1.
What are the key properties of [4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]azanium?
[4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]azanium has a molecular weight of 395.61 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]azanium is sourced from PubChem (CID 7069263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).