(E)-N-[[4-(diethylamino)phenyl]-[[(E)-3-phenylprop-2-enoyl]amino]methyl]-3-phenylprop-2-enamide

C29H31N3O2 — CID 71451971

IUPAC(E)-N-[[4-(diethylamino)phenyl]-[[(E)-3-phenylprop-2-enoyl]amino]methyl]-3-phenylprop-2-enamide
SMILESCCN(CC)c1ccc(C(NC(=O)/C=C/c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C29H31N3O2/c1-3-32(4-2)26-19-17-25(18-20-26)29(30-27(33)21-15-23-11-7-5-8-12-23)31-28(34)22-16-24-13-9-6-10-14-24/h5-22,29H,3-4H2,1-2H3,(H,30,33)(H,31,34)/b21-15+,22-16+
InChIKeyCWBKXVQNZUWMHA-YHARCJFQSA-N
MW453.59 g/mol
LogP5.19
Rot. Bonds10

About (E)-N-[[4-(diethylamino)phenyl]-[[(E)-3-phenylprop-2-enoyl]amino]methyl]-3-phenylprop-2-enamide

(E)-N-[[4-(diethylamino)phenyl]-[[(E)-3-phenylprop-2-enoyl]amino]methyl]-3-phenylprop-2-enamide (PubChem CID 71451971) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is (E)-N-[[4-(diethylamino)phenyl]-[[(E)-3-phenylprop-2-enoyl]amino]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(diethylamino)phenyl]-[[(E)-3-phenylprop-2-enoyl]amino]methyl]-3-phenylprop-2-enamide
PubChem CID71451971
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name(E)-N-[[4-(diethylamino)phenyl]-[[(E)-3-phenylprop-2-enoyl]amino]methyl]-3-phenylprop-2-enamide
SMILESCCN(CC)c1ccc(C(NC(=O)/C=C/c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C29H31N3O2/c1-3-32(4-2)26-19-17-25(18-20-26)29(30-27(33)21-15-23-11-7-5-8-12-23)31-28(34)22-16-24-13-9-6-10-14-24/h5-22,29H,3-4H2,1-2H3,(H,30,33)(H,31,34)/b21-15+,22-16+
InChIKeyCWBKXVQNZUWMHA-YHARCJFQSA-N
XLogP5.19
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(diethylamino)phenyl]-[[(E)-3-phenylprop-2-enoyl]amino]methyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[[4-(diethylamino)phenyl]-[[(E)-3-phenylprop-2-enoyl]amino]methyl]-3-phenylprop-2-enamide (CID 71451971) is (E)-N-[[4-(diethylamino)phenyl]-[[(E)-3-phenylprop-2-enoyl]amino]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(diethylamino)phenyl]-[[(E)-3-phenylprop-2-enoyl]amino]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[[4-(diethylamino)phenyl]-[[(E)-3-phenylprop-2-enoyl]amino]methyl]-3-phenylprop-2-enamide is CCN(CC)c1ccc(C(NC(=O)/C=C/c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (E)-N-[[4-(diethylamino)phenyl]-[[(E)-3-phenylprop-2-enoyl]amino]methyl]-3-phenylprop-2-enamide?
The InChIKey is CWBKXVQNZUWMHA-YHARCJFQSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-3-32(4-2)26-19-17-25(18-20-26)29(30-27(33)21-15-23-11-7-5-8-12-23)31-28(34)22-16-24-13-9-6-10-14-24/h5-22,29H,3-4H2,1-2H3,(H,30,33)(H,31,34)/b21-15+,22-16+.
What are the key properties of (E)-N-[[4-(diethylamino)phenyl]-[[(E)-3-phenylprop-2-enoyl]amino]methyl]-3-phenylprop-2-enamide?
(E)-N-[[4-(diethylamino)phenyl]-[[(E)-3-phenylprop-2-enoyl]amino]methyl]-3-phenylprop-2-enamide has a molecular weight of 453.59 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(diethylamino)phenyl]-[[(E)-3-phenylprop-2-enoyl]amino]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 71451971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).