N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C22H17BrN2O3 — CID 22148222

IUPACN-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESNC(=O)/C(=C\c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H17BrN2O3/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(21(24)26)25-22(27)16-6-2-1-3-7-16/h1-14H,(H2,24,26)(H,25,27)/b19-14+
InChIKeyAOFVCWLKWLAHLP-XMHGGMMESA-N
MW437.29 g/mol
LogP4.50
Rot. Bonds6

About N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22148222) has the molecular formula C22H17BrN2O3 and a molecular weight of 437.29 g/mol. Its IUPAC name is N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22148222
Molecular FormulaC22H17BrN2O3
Molecular Weight437.29 g/mol
Exact Mass436.04
IUPAC NameN-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESNC(=O)/C(=C\c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H17BrN2O3/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(21(24)26)25-22(27)16-6-2-1-3-7-16/h1-14H,(H2,24,26)(H,25,27)/b19-14+
InChIKeyAOFVCWLKWLAHLP-XMHGGMMESA-N
XLogP4.50
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoate
CID 76823920
N-[1-[4-(2-bromophenoxy)phenyl]-3-[hydroxy(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide
CID 76843425
N-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6321124
N-[(E)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 22148573
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-ethoxybenzoyl)amino]prop-2-enoic acid
CID 58631787
N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 58586094
N-[(Z)-3-amino-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7380729
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid
CID 22148447
(E)-2-benzamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 22148195
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid
CID 22148164
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid
CID 22148057
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid
CID 22148475

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 22148222) is N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide is NC(=O)/C(=C\c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is AOFVCWLKWLAHLP-XMHGGMMESA-N. The full InChI is InChI=1S/C22H17BrN2O3/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(21(24)26)25-22(27)16-6-2-1-3-7-16/h1-14H,(H2,24,26)(H,25,27)/b19-14+.
What are the key properties of N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 437.29 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22148222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).