1-N,4-N-bis(2-phenylprop-2-enyl)bicyclo[2.2.2]octane-1,4-dicarboxamide

C28H32N2O2 — CID 166207880

IUPAC1-N,4-N-bis(2-phenylprop-2-enyl)bicyclo[2.2.2]octane-1,4-dicarboxamide
SMILESC=C(CNC(=O)C12CCC(C(=O)NCC(=C)c3ccccc3)(CC1)CC2)c1ccccc1
InChIInChI=1S/C28H32N2O2/c1-21(23-9-5-3-6-10-23)19-29-25(31)27-13-16-28(17-14-27,18-15-27)26(32)30-20-22(2)24-11-7-4-8-12-24/h3-12H,1-2,13-20H2,(H,29,31)(H,30,32)
InChIKeyVQIIYYHCGNPEAG-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.99
Rot. Bonds8

About 1-N,4-N-bis(2-phenylprop-2-enyl)bicyclo[2.2.2]octane-1,4-dicarboxamide

1-N,4-N-bis(2-phenylprop-2-enyl)bicyclo[2.2.2]octane-1,4-dicarboxamide (PubChem CID 166207880) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-N,4-N-bis(2-phenylprop-2-enyl)bicyclo[2.2.2]octane-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis(2-phenylprop-2-enyl)bicyclo[2.2.2]octane-1,4-dicarboxamide
PubChem CID166207880
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name1-N,4-N-bis(2-phenylprop-2-enyl)bicyclo[2.2.2]octane-1,4-dicarboxamide
SMILESC=C(CNC(=O)C12CCC(C(=O)NCC(=C)c3ccccc3)(CC1)CC2)c1ccccc1
InChIInChI=1S/C28H32N2O2/c1-21(23-9-5-3-6-10-23)19-29-25(31)27-13-16-28(17-14-27,18-15-27)26(32)30-20-22(2)24-11-7-4-8-12-24/h3-12H,1-2,13-20H2,(H,29,31)(H,30,32)
InChIKeyVQIIYYHCGNPEAG-UHFFFAOYSA-N
XLogP4.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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N-(2-chloroprop-2-enyl)-1-phenylcyclopentane-1-carboxamide
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N-(cyclopropylmethyl)-2-phenylprop-2-en-1-amine
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(3aS,7aS)-7a-N-methyl-2-N-(2-phenylprop-2-enyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide
CID 138017857
ethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate
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methyl 2-(2-phenylprop-2-enylamino)propanoate
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2-methyl-N-(2-phenylprop-2-enyl)butan-2-amine
CID 90317419
N-(2-phenylprop-2-enyl)-2-quinolin-7-ylacetamide
CID 166391499
N,N-dimethyl-3-(2-phenylprop-2-enylamino)propanamide
CID 113288141
N-(2-phenylprop-2-enyl)piperidin-1-amine
CID 83015119

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(2-phenylprop-2-enyl)bicyclo[2.2.2]octane-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis(2-phenylprop-2-enyl)bicyclo[2.2.2]octane-1,4-dicarboxamide (CID 166207880) is 1-N,4-N-bis(2-phenylprop-2-enyl)bicyclo[2.2.2]octane-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis(2-phenylprop-2-enyl)bicyclo[2.2.2]octane-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis(2-phenylprop-2-enyl)bicyclo[2.2.2]octane-1,4-dicarboxamide is C=C(CNC(=O)C12CCC(C(=O)NCC(=C)c3ccccc3)(CC1)CC2)c1ccccc1.
What is the InChIKey of 1-N,4-N-bis(2-phenylprop-2-enyl)bicyclo[2.2.2]octane-1,4-dicarboxamide?
The InChIKey is VQIIYYHCGNPEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-21(23-9-5-3-6-10-23)19-29-25(31)27-13-16-28(17-14-27,18-15-27)26(32)30-20-22(2)24-11-7-4-8-12-24/h3-12H,1-2,13-20H2,(H,29,31)(H,30,32).
What are the key properties of 1-N,4-N-bis(2-phenylprop-2-enyl)bicyclo[2.2.2]octane-1,4-dicarboxamide?
1-N,4-N-bis(2-phenylprop-2-enyl)bicyclo[2.2.2]octane-1,4-dicarboxamide has a molecular weight of 428.58 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(2-phenylprop-2-enyl)bicyclo[2.2.2]octane-1,4-dicarboxamide is sourced from PubChem (CID 166207880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).