3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid

C26H39NO5 — CID 134114611

IUPAC3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid
SMILESCN(C)CCCOC1(Cc2ccccc2)CC2CCC1(C)C2(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H35NO.C4H4O4/c1-20(2)19-12-13-21(20,3)22(17-19,24-15-9-14-23(4)5)16-18-10-7-6-8-11-18;5-3(6)1-2-4(7)8/h6-8,10-11,19H,9,12-17H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPIFWDVZAALBTPQ-WLHGVMLRSA-N
MW445.60 g/mol
LogP4.49
Rot. Bonds9

About 3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid

3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid (PubChem CID 134114611) has the molecular formula C26H39NO5 and a molecular weight of 445.60 g/mol. Its IUPAC name is 3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid
PubChem CID134114611
Molecular FormulaC26H39NO5
Molecular Weight445.60 g/mol
Exact Mass445.28
IUPAC Name3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid
SMILESCN(C)CCCOC1(Cc2ccccc2)CC2CCC1(C)C2(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H35NO.C4H4O4/c1-20(2)19-12-13-21(20,3)22(17-19,24-15-9-14-23(4)5)16-18-10-7-6-8-11-18;5-3(6)1-2-4(7)8/h6-8,10-11,19H,9,12-17H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPIFWDVZAALBTPQ-WLHGVMLRSA-N
XLogP4.49
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid 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

3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-diethylpropan-1-amine;(E)-but-2-enedioic acid
CID 70549006
3-[[2-[(4-chlorophenyl)methyl]-1,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]oxy]-N,N-dimethylpropan-1-amine
CID 150902739
2-[(6-benzyl-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]-N,N-dimethylethanamine
CID 14895667
N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine;formic acid
CID 135372856
N,N-dimethyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine
CID 98050284
trans-(1S,4R)-4-benzyl-4-[3-(dimethylamino)propoxy]cycloheptan-1-ol
CID 12512712
3-(2-benzylcyclohexyl)oxy-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid
CID 134124514
(1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate
CID 150437541
(2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide
CID 11295801
(3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one
CID 11800246
(1R,2S,4R)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-ol
CID 10721413
(1R,2S,4R)-1,7,7-trimethyl-2-(4-phenylmethoxybut-1-ynyl)bicyclo[2.2.1]heptan-2-ol
CID 11077850

Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid?
The IUPAC name of 3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid (CID 134114611) is 3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid.
What is the SMILES notation for 3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid?
The canonical SMILES for 3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid is CN(C)CCCOC1(Cc2ccccc2)CC2CCC1(C)C2(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid?
The InChIKey is PIFWDVZAALBTPQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H35NO.C4H4O4/c1-20(2)19-12-13-21(20,3)22(17-19,24-15-9-14-23(4)5)16-18-10-7-6-8-11-18;5-3(6)1-2-4(7)8/h6-8,10-11,19H,9,12-17H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid?
3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid has a molecular weight of 445.60 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid is sourced from PubChem (CID 134114611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).