N-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide

C20H19N5O5 — CID 6045062

IUPACN-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
SMILESO=C(NCCCn1ccnc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1
InChIInChI=1S/C20H19N5O5/c26-19(22-7-3-9-24-10-8-21-14-24)17(23-20(27)18-6-2-11-30-18)13-15-4-1-5-16(12-15)25(28)29/h1-2,4-6,8,10-14H,3,7,9H2,(H,22,26)(H,23,27)/b17-13+
InChIKeyNSEOXTGGCZAAKE-GHRIWEEISA-N
MW409.40 g/mol
LogP2.36
Rot. Bonds9

About N-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide

N-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide (PubChem CID 6045062) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
PubChem CID6045062
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC NameN-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
SMILESO=C(NCCCn1ccnc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1
InChIInChI=1S/C20H19N5O5/c26-19(22-7-3-9-24-10-8-21-14-24)17(23-20(27)18-6-2-11-30-18)13-15-4-1-5-16(12-15)25(28)29/h1-2,4-6,8,10-14H,3,7,9H2,(H,22,26)(H,23,27)/b17-13+
InChIKeyNSEOXTGGCZAAKE-GHRIWEEISA-N
XLogP2.36
TPSA132.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 3490681
N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5295246
N-[(E)-3-anilino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5442602
methyl (E)-2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 5415762
methyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 887235
2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 2885080
(2S)-2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 142711759
ethyl (E)-2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 6054731
N-[3-(2-morpholin-4-ylethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5172232
benzyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 1291915
N-[1-(furan-2-yl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3713457
2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate
CID 7007049

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide (CID 6045062) is N-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide is O=C(NCCCn1ccnc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1.
What is the InChIKey of N-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The InChIKey is NSEOXTGGCZAAKE-GHRIWEEISA-N. The full InChI is InChI=1S/C20H19N5O5/c26-19(22-7-3-9-24-10-8-21-14-24)17(23-20(27)18-6-2-11-30-18)13-15-4-1-5-16(12-15)25(28)29/h1-2,4-6,8,10-14H,3,7,9H2,(H,22,26)(H,23,27)/b17-13+.
What are the key properties of N-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
N-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide is sourced from PubChem (CID 6045062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).