N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C27H25N5O5 — CID 2926909

IUPACN-[3-(3-imidazol-1-ylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C27H25N5O5/c1-19-7-9-20(10-8-19)26(33)30-23(27(34)29-13-4-15-31-16-14-28-18-31)17-21-11-12-25(37-21)22-5-2-3-6-24(22)32(35)36/h2-3,5-12,14,16-18H,4,13,15H2,1H3,(H,29,34)(H,30,33)
InChIKeyOFULDLDXRNWSDO-UHFFFAOYSA-N
MW499.53 g/mol
LogP4.34
Rot. Bonds10

About N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 2926909) has the molecular formula C27H25N5O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(3-imidazol-1-ylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID2926909
Molecular FormulaC27H25N5O5
Molecular Weight499.53 g/mol
Exact Mass499.19
IUPAC NameN-[3-(3-imidazol-1-ylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C27H25N5O5/c1-19-7-9-20(10-8-19)26(33)30-23(27(34)29-13-4-15-31-16-14-28-18-31)17-21-11-12-25(37-21)22-5-2-3-6-24(22)32(35)36/h2-3,5-12,14,16-18H,4,13,15H2,1H3,(H,29,34)(H,30,33)
InChIKeyOFULDLDXRNWSDO-UHFFFAOYSA-N
XLogP4.34
TPSA132.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 54.34
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
4-methyl-N-[(Z)-3-(2-methylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 45053517
N-[(Z)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxo-3-(propylamino)prop-1-en-2-yl]benzamide
CID 2131804
N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3741492
N-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 20834470
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-[1-(furan-2-yl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3713457
N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methoxybenzamide
CID 3118594
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-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide
CID 6618306
N-[(E)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 5442664
N-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 6045062

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 2926909) is N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is OFULDLDXRNWSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5/c1-19-7-9-20(10-8-19)26(33)30-23(27(34)29-13-4-15-31-16-14-28-18-31)17-21-11-12-25(37-21)22-5-2-3-6-24(22)32(35)36/h2-3,5-12,14,16-18H,4,13,15H2,1H3,(H,29,34)(H,30,33).
What are the key properties of N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 499.53 g/mol, XLogP of 4.34, 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-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 2926909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).