N-[(E)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C26H28N4O5 — CID 2131970

IUPACN-[(E)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN(C)C)cc1
InChIInChI=1S/C26H28N4O5/c1-18-8-10-19(11-9-18)25(31)28-23(26(32)27-14-5-15-29(2)3)17-22-12-13-24(35-22)20-6-4-7-21(16-20)30(33)34/h4,6-13,16-17H,5,14-15H2,1-3H3,(H,27,32)(H,28,31)/b23-17+
InChIKeyQFOLMPFZCVBCTJ-HAVVHWLPSA-N
MW476.53 g/mol
LogP4.00
Rot. Bonds10

About N-[(E)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[(E)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 2131970) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[(E)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID2131970
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC NameN-[(E)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN(C)C)cc1
InChIInChI=1S/C26H28N4O5/c1-18-8-10-19(11-9-18)25(31)28-23(26(32)27-14-5-15-29(2)3)17-22-12-13-24(35-22)20-6-4-7-21(16-20)30(33)34/h4,6-13,16-17H,5,14-15H2,1-3H3,(H,27,32)(H,28,31)/b23-17+
InChIKeyQFOLMPFZCVBCTJ-HAVVHWLPSA-N
XLogP4.00
TPSA117.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(Z)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2131972
4-(3-(5-(3-Nitrophenyl)-2-furyl)-2-propenoyl)morpholine
CID 702620
N-[1-({[3-(dimethylamino)propyl]amino}carbonyl)-2-(5-{4-nitrophenyl}-2-furyl)vinyl]-4-methylbenzamide
CID 1719488
N-[(Z)-3-[3-(dimethylamino)propylamino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2131982
N-cyclohexyl-5-(3-nitrophenyl)furan-2-carboxamide
CID 2985947
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 1422958
(Z)-2-Cyano-3-[5-(2-nitro-phenyl)-furan-2-yl]-N-(2-piperidin-1-yl-ethyl)-acrylamide
CID 1899562
4-((Methyl(3-(methyl(2-oxo-2-(4-phenoxyphenylamino)ethyl)amino)propyl)amino)methyl)-3-nitrobenzoic acid
CID 44568158
1-(3-(5-(3-Nitrophenyl)-2-furyl)-2-propenoyl)piperidine
CID 5889461
N-{1-tert-Butylcarbamoyl-2-[5-(3-nitro-phenyl)-furan-2-yl]-vinyl}-4-methyl-benzamide
CID 1604503
N-allyl-5-(3-nitrophenyl)-2-furamide
CID 2268638
N-[(Z)-3-(3-hydroxypropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 2891836

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(E)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 2131970) is N-[(E)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(E)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN(C)C)cc1.
What is the InChIKey of N-[(E)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is QFOLMPFZCVBCTJ-HAVVHWLPSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-18-8-10-19(11-9-18)25(31)28-23(26(32)27-14-5-15-29(2)3)17-22-12-13-24(35-22)20-6-4-7-21(16-20)30(33)34/h4,6-13,16-17H,5,14-15H2,1-3H3,(H,27,32)(H,28,31)/b23-17+.
What are the key properties of N-[(E)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[(E)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 476.53 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 2131970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).