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

C28H43NO5 — CID 70549006

IUPAC3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-diethylpropan-1-amine;(E)-but-2-enedioic acid
SMILESCCN(CC)CCCOC1(Cc2ccccc2)CC2CCC1(C)C2(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H39NO.C4H4O4/c1-6-25(7-2)16-11-17-26-24(18-20-12-9-8-10-13-20)19-21-14-15-23(24,5)22(21,3)4;5-3(6)1-2-4(7)8/h8-10,12-13,21H,6-7,11,14-19H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBINZVXYKHSPESJ-WLHGVMLRSA-N
MW473.65 g/mol
LogP5.27
Rot. Bonds11

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

3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-diethylpropan-1-amine;(E)-but-2-enedioic acid (PubChem CID 70549006) has the molecular formula C28H43NO5 and a molecular weight of 473.65 g/mol. Its IUPAC name is 3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-diethylpropan-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-diethylpropan-1-amine;(E)-but-2-enedioic acid
PubChem CID70549006
Molecular FormulaC28H43NO5
Molecular Weight473.65 g/mol
Exact Mass473.31
IUPAC Name3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-diethylpropan-1-amine;(E)-but-2-enedioic acid
SMILESCCN(CC)CCCOC1(Cc2ccccc2)CC2CCC1(C)C2(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H39NO.C4H4O4/c1-6-25(7-2)16-11-17-26-24(18-20-12-9-8-10-13-20)19-21-14-15-23(24,5)22(21,3)4;5-3(6)1-2-4(7)8/h8-10,12-13,21H,6-7,11,14-19H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBINZVXYKHSPESJ-WLHGVMLRSA-N
XLogP5.27
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 55.27
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'}

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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-diethylpropan-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-diethylpropan-1-amine;(E)-but-2-enedioic acid (CID 70549006) is 3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-diethylpropan-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-diethylpropan-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-diethylpropan-1-amine;(E)-but-2-enedioic acid is CCN(CC)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-diethylpropan-1-amine;(E)-but-2-enedioic acid?
The InChIKey is BINZVXYKHSPESJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H39NO.C4H4O4/c1-6-25(7-2)16-11-17-26-24(18-20-12-9-8-10-13-20)19-21-14-15-23(24,5)22(21,3)4;5-3(6)1-2-4(7)8/h8-10,12-13,21H,6-7,11,14-19H2,1-5H3;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-diethylpropan-1-amine;(E)-but-2-enedioic acid?
3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-diethylpropan-1-amine;(E)-but-2-enedioic acid has a molecular weight of 473.65 g/mol, XLogP of 5.27, 11 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-diethylpropan-1-amine;(E)-but-2-enedioic acid is sourced from PubChem (CID 70549006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).