N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

C24H24N4O5 — CID 2131826

IUPACN-[(Z)-3-[2-(dimethylamino)ethylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)CCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1
InChIInChI=1S/C24H24N4O5/c1-27(2)14-13-25-24(30)21(26-23(29)17-7-4-3-5-8-17)16-20-11-12-22(33-20)18-9-6-10-19(15-18)28(31)32/h3-12,15-16H,13-14H2,1-2H3,(H,25,30)(H,26,29)/b21-16-
InChIKeyYJCRCVXXCZRLKS-PGMHBOJBSA-N
MW448.48 g/mol
LogP3.30
Rot. Bonds9

About N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2131826) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-(dimethylamino)ethylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2131826
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC NameN-[(Z)-3-[2-(dimethylamino)ethylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)CCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1
InChIInChI=1S/C24H24N4O5/c1-27(2)14-13-25-24(30)21(26-23(29)17-7-4-3-5-8-17)16-20-11-12-22(33-20)18-9-6-10-19(15-18)28(31)32/h3-12,15-16H,13-14H2,1-2H3,(H,25,30)(H,26,29)/b21-16-
InChIKeyYJCRCVXXCZRLKS-PGMHBOJBSA-N
XLogP3.30
TPSA117.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 2131826) is N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is CN(C)CCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is YJCRCVXXCZRLKS-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-27(2)14-13-25-24(30)21(26-23(29)17-7-4-3-5-8-17)16-20-11-12-22(33-20)18-9-6-10-19(15-18)28(31)32/h3-12,15-16H,13-14H2,1-2H3,(H,25,30)(H,26,29)/b21-16-.
What are the key properties of N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 448.48 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2131826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).