(E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide

C26H34N2O — CID 59031138

IUPAC(E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
SMILESC/C(=C\c1cc(C)c(-c2ccc(NC3CCCC3)cc2)cc1C)C(=O)NC(C)C
InChIInChI=1S/C26H34N2O/c1-17(2)27-26(29)20(5)15-22-14-19(4)25(16-18(22)3)21-10-12-24(13-11-21)28-23-8-6-7-9-23/h10-17,23,28H,6-9H2,1-5H3,(H,27,29)/b20-15+
InChIKeyMCIAKPBPBFIMSF-HMMYKYKNSA-N
MW390.57 g/mol
LogP6.25
Rot. Bonds6

About (E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide

(E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide (PubChem CID 59031138) has the molecular formula C26H34N2O and a molecular weight of 390.57 g/mol. Its IUPAC name is (E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
PubChem CID59031138
Molecular FormulaC26H34N2O
Molecular Weight390.57 g/mol
Exact Mass390.27
IUPAC Name(E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
SMILESC/C(=C\c1cc(C)c(-c2ccc(NC3CCCC3)cc2)cc1C)C(=O)NC(C)C
InChIInChI=1S/C26H34N2O/c1-17(2)27-26(29)20(5)15-22-14-19(4)25(16-18(22)3)21-10-12-24(13-11-21)28-23-8-6-7-9-23/h10-17,23,28H,6-9H2,1-5H3,(H,27,29)/b20-15+
InChIKeyMCIAKPBPBFIMSF-HMMYKYKNSA-N
XLogP6.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide (CID 59031138) is (E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide is C/C(=C\c1cc(C)c(-c2ccc(NC3CCCC3)cc2)cc1C)C(=O)NC(C)C.
What is the InChIKey of (E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide?
The InChIKey is MCIAKPBPBFIMSF-HMMYKYKNSA-N. The full InChI is InChI=1S/C26H34N2O/c1-17(2)27-26(29)20(5)15-22-14-19(4)25(16-18(22)3)21-10-12-24(13-11-21)28-23-8-6-7-9-23/h10-17,23,28H,6-9H2,1-5H3,(H,27,29)/b20-15+.
What are the key properties of (E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide?
(E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide has a molecular weight of 390.57 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 59031138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).