N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide

C23H19N5O5 — CID 5295246

IUPACN-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1
InChIInChI=1S/C23H19N5O5/c29-22(24-11-10-21-25-17-7-1-2-8-18(17)26-21)19(27-23(30)20-9-4-12-33-20)14-15-5-3-6-16(13-15)28(31)32/h1-9,12-14H,10-11H2,(H,24,29)(H,25,26)(H,27,30)/b19-14-
InChIKeyHTXGNAQHNUHVTJ-RGEXLXHISA-N
MW445.44 g/mol
LogP3.19
Rot. Bonds8

About N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide

N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide (PubChem CID 5295246) has the molecular formula C23H19N5O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
PubChem CID5295246
Molecular FormulaC23H19N5O5
Molecular Weight445.44 g/mol
Exact Mass445.14
IUPAC NameN-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1
InChIInChI=1S/C23H19N5O5/c29-22(24-11-10-21-25-17-7-1-2-8-18(17)26-21)19(27-23(30)20-9-4-12-33-20)14-15-5-3-6-16(13-15)28(31)32/h1-9,12-14H,10-11H2,(H,24,29)(H,25,26)(H,27,30)/b19-14-
InChIKeyHTXGNAQHNUHVTJ-RGEXLXHISA-N
XLogP3.19
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-3-anilino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5442602
N-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 6045062
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide
CID 719296
(2S)-2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 142711759
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
benzyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 1291915
2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 2885080
ethyl (E)-2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 6054731
benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2885205
2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate
CID 7007049
N-[3-[[2-(1H-benzimidazol-2-yl)ethylcarbamoylamino]methyl]phenyl]furan-2-carboxamide
CID 35669369

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide (CID 5295246) is N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide is O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1.
What is the InChIKey of N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The InChIKey is HTXGNAQHNUHVTJ-RGEXLXHISA-N. The full InChI is InChI=1S/C23H19N5O5/c29-22(24-11-10-21-25-17-7-1-2-8-18(17)26-21)19(27-23(30)20-9-4-12-33-20)14-15-5-3-6-16(13-15)28(31)32/h1-9,12-14H,10-11H2,(H,24,29)(H,25,26)(H,27,30)/b19-14-.
What are the key properties of N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide is sourced from PubChem (CID 5295246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).