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

C17H17BrN2O4 — CID 3126181

IUPACN-[1-(4-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
SMILESO=C(NCCCO)C(=Cc1ccc(Br)cc1)NC(=O)c1ccco1
InChIInChI=1S/C17H17BrN2O4/c18-13-6-4-12(5-7-13)11-14(16(22)19-8-2-9-21)20-17(23)15-3-1-10-24-15/h1,3-7,10-11,21H,2,8-9H2,(H,19,22)(H,20,23)
InChIKeyVXRKXXHWKLEDRI-UHFFFAOYSA-N
MW393.24 g/mol
LogP2.31
Rot. Bonds7

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

N-[1-(4-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide (PubChem CID 3126181) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
PubChem CID3126181
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC NameN-[1-(4-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
SMILESO=C(NCCCO)C(=Cc1ccc(Br)cc1)NC(=O)c1ccco1
InChIInChI=1S/C17H17BrN2O4/c18-13-6-4-12(5-7-13)11-14(16(22)19-8-2-9-21)20-17(23)15-3-1-10-24-15/h1,3-7,10-11,21H,2,8-9H2,(H,19,22)(H,20,23)
InChIKeyVXRKXXHWKLEDRI-UHFFFAOYSA-N
XLogP2.31
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-bromophenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 2918548
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 40509837
4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 2885296
5-bromo-N-[1-(furan-2-yl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 2919273
3-[[(Z)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propyl acetate
CID 2267677
N-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5441805
N-[3-oxo-1-phenyl-3-(prop-2-enylamino)prop-1-en-2-yl]furan-2-carboxamide
CID 2885271
N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 2270670
N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079
2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate
CID 7007049
6-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]hexanoic acid
CID 3137752
N-[1-(3-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2887539

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The IUPAC name of N-[1-(4-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide (CID 3126181) is N-[1-(4-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[1-(4-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide is O=C(NCCCO)C(=Cc1ccc(Br)cc1)NC(=O)c1ccco1.
What is the InChIKey of N-[1-(4-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The InChIKey is VXRKXXHWKLEDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4/c18-13-6-4-12(5-7-13)11-14(16(22)19-8-2-9-21)20-17(23)15-3-1-10-24-15/h1,3-7,10-11,21H,2,8-9H2,(H,19,22)(H,20,23).
What are the key properties of N-[1-(4-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
N-[1-(4-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide has a molecular weight of 393.24 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide is sourced from PubChem (CID 3126181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).