2-[[4-[[4-(2,2-dimethylbutanoylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium

C30H46N3O4+ — CID 164911572

IUPAC2-[[4-[[4-(2,2-dimethylbutanoylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium
SMILESCCC(C)(C)C(=O)Nc1ccc(Cc2ccc(NC(=O)OCC[N+](C)(C)CCOC(C)(C)C)cc2)cc1
InChIInChI=1S/C30H45N3O4/c1-9-30(5,6)27(34)31-25-14-10-23(11-15-25)22-24-12-16-26(17-13-24)32-28(35)36-20-18-33(7,8)19-21-37-29(2,3)4/h10-17H,9,18-22H2,1-8H3,(H-,31,32,34,35)/p+1
InChIKeyCAXJZLBVOKKDSG-UHFFFAOYSA-O
MW512.72 g/mol
LogP6.09
Rot. Bonds12

About 2-[[4-[[4-(2,2-dimethylbutanoylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium

2-[[4-[[4-(2,2-dimethylbutanoylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium (PubChem CID 164911572) has the molecular formula C30H46N3O4+ and a molecular weight of 512.72 g/mol. Its IUPAC name is 2-[[4-[[4-(2,2-dimethylbutanoylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium.

Molecular Properties

Compound Name2-[[4-[[4-(2,2-dimethylbutanoylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium
PubChem CID164911572
Molecular FormulaC30H46N3O4+
Molecular Weight512.72 g/mol
Exact Mass512.35
IUPAC Name2-[[4-[[4-(2,2-dimethylbutanoylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium
SMILESCCC(C)(C)C(=O)Nc1ccc(Cc2ccc(NC(=O)OCC[N+](C)(C)CCOC(C)(C)C)cc2)cc1
InChIInChI=1S/C30H45N3O4/c1-9-30(5,6)27(34)31-25-14-10-23(11-15-25)22-24-12-16-26(17-13-24)32-28(35)36-20-18-33(7,8)19-21-37-29(2,3)4/h10-17H,9,18-22H2,1-8H3,(H-,31,32,34,35)/p+1
InChIKeyCAXJZLBVOKKDSG-UHFFFAOYSA-O
XLogP6.09
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[4-[[4-(2,2-dimethylbutanoylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]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

2-[(2-methylpropan-2-yl)oxy]ethyl N-[4-(aminomethyl)phenyl]carbamate
CID 112588469
2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate
CID 163646183
N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
2-hydroxyethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
CID 170966813
N-(4-formylphenyl)-2,2-dimethylbutanamide
CID 89484843
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 130347169
N-(4-carbamothioylphenyl)-2,2-dimethylbutanamide
CID 55103346
2-[(4-benzoylphenyl)carbamoyloxy]ethyl-dimethyl-octylazanium
CID 163438936
5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 163725060
methyl N-[4-[(3-amino-2,2-dimethylpropanoyl)amino]phenyl]carbamate
CID 81490095
2,2-dimethyl-N-[4-(methylsulfamoyl)phenyl]butanamide
CID 59806865
N-[4-[(cyclopropylamino)methyl]phenyl]-2,2-dimethylbutanamide
CID 106910518

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(2,2-dimethylbutanoylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium?
The IUPAC name of 2-[[4-[[4-(2,2-dimethylbutanoylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium (CID 164911572) is 2-[[4-[[4-(2,2-dimethylbutanoylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium.
What is the SMILES notation for 2-[[4-[[4-(2,2-dimethylbutanoylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium?
The canonical SMILES for 2-[[4-[[4-(2,2-dimethylbutanoylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium is CCC(C)(C)C(=O)Nc1ccc(Cc2ccc(NC(=O)OCC[N+](C)(C)CCOC(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[[4-[[4-(2,2-dimethylbutanoylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium?
The InChIKey is CAXJZLBVOKKDSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H45N3O4/c1-9-30(5,6)27(34)31-25-14-10-23(11-15-25)22-24-12-16-26(17-13-24)32-28(35)36-20-18-33(7,8)19-21-37-29(2,3)4/h10-17H,9,18-22H2,1-8H3,(H-,31,32,34,35)/p+1.
What are the key properties of 2-[[4-[[4-(2,2-dimethylbutanoylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium?
2-[[4-[[4-(2,2-dimethylbutanoylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium has a molecular weight of 512.72 g/mol, XLogP of 6.09, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(2,2-dimethylbutanoylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium is sourced from PubChem (CID 164911572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).