N-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide

C21H17BrN2O3 — CID 5441805

IUPACN-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
SMILESCc1cccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccco2)c1
InChIInChI=1S/C21H17BrN2O3/c1-14-4-2-5-17(12-14)23-20(25)18(13-15-7-9-16(22)10-8-15)24-21(26)19-6-3-11-27-19/h2-13H,1H3,(H,23,25)(H,24,26)/b18-13+
InChIKeyZJPMRIZLMHOVPI-QGOAFFKASA-N
MW425.28 g/mol
LogP4.76
Rot. Bonds5

About N-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide

N-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide (PubChem CID 5441805) has the molecular formula C21H17BrN2O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is N-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
PubChem CID5441805
Molecular FormulaC21H17BrN2O3
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC NameN-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
SMILESCc1cccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccco2)c1
InChIInChI=1S/C21H17BrN2O3/c1-14-4-2-5-17(12-14)23-20(25)18(13-15-7-9-16(22)10-8-15)24-21(26)19-6-3-11-27-19/h2-13H,1H3,(H,23,25)(H,24,26)/b18-13+
InChIKeyZJPMRIZLMHOVPI-QGOAFFKASA-N
XLogP4.76
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 54.76
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

N-[(E)-1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5331919
N-[1-(4-bromophenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 2918548
N-[3-(3-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 2945780
methyl 3-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]benzoate
CID 1371882
N-[(E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5338409
N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2255114
N-[(E)-3-(4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5442613
N-[1-(4-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 3126181
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 4585499
N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 3797920
N-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
CID 3119812
2-bromo-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 46496659

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide (CID 5441805) is N-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide is Cc1cccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccco2)c1.
What is the InChIKey of N-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The InChIKey is ZJPMRIZLMHOVPI-QGOAFFKASA-N. The full InChI is InChI=1S/C21H17BrN2O3/c1-14-4-2-5-17(12-14)23-20(25)18(13-15-7-9-16(22)10-8-15)24-21(26)19-6-3-11-27-19/h2-13H,1H3,(H,23,25)(H,24,26)/b18-13+.
What are the key properties of N-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
N-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide has a molecular weight of 425.28 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide is sourced from PubChem (CID 5441805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).