(Z)-4-amino-5-(4-bromophenyl)-1-(dibenzylamino)pent-3-en-2-one

C25H25BrN2O — CID 142823862

IUPAC(Z)-4-amino-5-(4-bromophenyl)-1-(dibenzylamino)pent-3-en-2-one
SMILESN/C(=C\C(=O)CN(Cc1ccccc1)Cc1ccccc1)Cc1ccc(Br)cc1
InChIInChI=1S/C25H25BrN2O/c26-23-13-11-20(12-14-23)15-24(27)16-25(29)19-28(17-21-7-3-1-4-8-21)18-22-9-5-2-6-10-22/h1-14,16H,15,17-19,27H2/b24-16-
InChIKeyTXBYGMWPSHRDAN-JLPGSUDCSA-N
MW449.39 g/mol
LogP5.11
Rot. Bonds9

About (Z)-4-amino-5-(4-bromophenyl)-1-(dibenzylamino)pent-3-en-2-one

(Z)-4-amino-5-(4-bromophenyl)-1-(dibenzylamino)pent-3-en-2-one (PubChem CID 142823862) has the molecular formula C25H25BrN2O and a molecular weight of 449.39 g/mol. Its IUPAC name is (Z)-4-amino-5-(4-bromophenyl)-1-(dibenzylamino)pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-amino-5-(4-bromophenyl)-1-(dibenzylamino)pent-3-en-2-one
PubChem CID142823862
Molecular FormulaC25H25BrN2O
Molecular Weight449.39 g/mol
Exact Mass448.12
IUPAC Name(Z)-4-amino-5-(4-bromophenyl)-1-(dibenzylamino)pent-3-en-2-one
SMILESN/C(=C\C(=O)CN(Cc1ccccc1)Cc1ccccc1)Cc1ccc(Br)cc1
InChIInChI=1S/C25H25BrN2O/c26-23-13-11-20(12-14-23)15-24(27)16-25(29)19-28(17-21-7-3-1-4-8-21)18-22-9-5-2-6-10-22/h1-14,16H,15,17-19,27H2/b24-16-
InChIKeyTXBYGMWPSHRDAN-JLPGSUDCSA-N
XLogP5.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.39
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,5-diamino-1,6-diphenylhex-4-en-3-one
CID 154481985
N-benzyl-2-(4-bromophenyl)-N-phenylacetamide
CID 18281131
4-amino-1-(dibenzylamino)-1,5-diphenylpent-3-en-2-one
CID 70135263
2-[benzyl-[(4-bromophenyl)methyl]amino]ethanol;hydrochloride
CID 2845478
1-(4-bromophenyl)-N-[(4-bromophenyl)methyl]-N-[(2-ethenylphenyl)methyl]methanamine
CID 146208765
1-[(4-bromophenyl)methyl]-1-hydroxyurea
CID 19780436
2-[(4-bromophenyl)methyl-(2-phenylacetyl)amino]-N-methylpropanamide
CID 132763037
N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(4-bromophenyl)acetamide
CID 112992420
2-[benzyl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 39385257
4-[[(4-bromophenyl)methyl-(carboxymethyl)amino]methyl]phthalic acid
CID 122189616
2-[(4-bromophenyl)methyl-(2-phenylethyl)amino]ethanol
CID 86942997
(2R)-2-benzyl-5-(4-bromophenyl)-4-oxopentanamide
CID 147604512

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-5-(4-bromophenyl)-1-(dibenzylamino)pent-3-en-2-one?
The IUPAC name of (Z)-4-amino-5-(4-bromophenyl)-1-(dibenzylamino)pent-3-en-2-one (CID 142823862) is (Z)-4-amino-5-(4-bromophenyl)-1-(dibenzylamino)pent-3-en-2-one.
What is the SMILES notation for (Z)-4-amino-5-(4-bromophenyl)-1-(dibenzylamino)pent-3-en-2-one?
The canonical SMILES for (Z)-4-amino-5-(4-bromophenyl)-1-(dibenzylamino)pent-3-en-2-one is N/C(=C\C(=O)CN(Cc1ccccc1)Cc1ccccc1)Cc1ccc(Br)cc1.
What is the InChIKey of (Z)-4-amino-5-(4-bromophenyl)-1-(dibenzylamino)pent-3-en-2-one?
The InChIKey is TXBYGMWPSHRDAN-JLPGSUDCSA-N. The full InChI is InChI=1S/C25H25BrN2O/c26-23-13-11-20(12-14-23)15-24(27)16-25(29)19-28(17-21-7-3-1-4-8-21)18-22-9-5-2-6-10-22/h1-14,16H,15,17-19,27H2/b24-16-.
What are the key properties of (Z)-4-amino-5-(4-bromophenyl)-1-(dibenzylamino)pent-3-en-2-one?
(Z)-4-amino-5-(4-bromophenyl)-1-(dibenzylamino)pent-3-en-2-one has a molecular weight of 449.39 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-5-(4-bromophenyl)-1-(dibenzylamino)pent-3-en-2-one is sourced from PubChem (CID 142823862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).