N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

C26H23N5O5 — CID 3490681

IUPACN-[3-(3-imidazol-1-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCCCn1ccnc1)C(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1
InChIInChI=1S/C26H23N5O5/c32-25(19-6-2-1-3-7-19)29-23(26(33)28-12-5-14-30-15-13-27-18-30)17-22-10-11-24(36-22)20-8-4-9-21(16-20)31(34)35/h1-4,6-11,13,15-18H,5,12,14H2,(H,28,33)(H,29,32)
InChIKeyYYJWXGFTAYWOPA-UHFFFAOYSA-N
MW485.50 g/mol
LogP4.03
Rot. Bonds10

About N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3490681) has the molecular formula C26H23N5O5 and a molecular weight of 485.50 g/mol. Its IUPAC name is N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(3-imidazol-1-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID3490681
Molecular FormulaC26H23N5O5
Molecular Weight485.50 g/mol
Exact Mass485.17
IUPAC NameN-[3-(3-imidazol-1-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCCCn1ccnc1)C(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1
InChIInChI=1S/C26H23N5O5/c32-25(19-6-2-1-3-7-19)29-23(26(33)28-12-5-14-30-15-13-27-18-30)17-22-10-11-24(36-22)20-8-4-9-21(16-20)31(34)35/h1-4,6-11,13,15-18H,5,12,14H2,(H,28,33)(H,29,32)
InChIKeyYYJWXGFTAYWOPA-UHFFFAOYSA-N
XLogP4.03
TPSA132.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 54.03
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-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2926909
4-chloro-N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide
CID 3522232
N-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 20834470
N-[3-(2-methylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 3841509
N-[(Z)-3-[(4-methylphenyl)methylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 2131805
N-[3-(tert-butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 3095852
N-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 6045062
N-[(Z)-3-(dimethylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 2188248
N-[3-(3-imidazol-1-ylpropylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3741104
N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methoxybenzamide
CID 3118594
4-methyl-N-[(E)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide
CID 92923703
N-[1-(furan-2-yl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3713457

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 3490681) is N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is O=C(NCCCn1ccnc1)C(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1.
What is the InChIKey of N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is YYJWXGFTAYWOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O5/c32-25(19-6-2-1-3-7-19)29-23(26(33)28-12-5-14-30-15-13-27-18-30)17-22-10-11-24(36-22)20-8-4-9-21(16-20)31(34)35/h1-4,6-11,13,15-18H,5,12,14H2,(H,28,33)(H,29,32).
What are the key properties of N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 485.50 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3490681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).