N-[3-(diethylamino)propyl]-4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzamide

C26H32N4O3 — CID 46259571

IUPACN-[3-(diethylamino)propyl]-4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzamide
SMILESC=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCCCN(CC)CC)cc2)c2ccccc21
InChIInChI=1S/C26H32N4O3/c1-4-17-29-22-10-7-8-11-23(22)30(26(33)25(29)32)19-20-12-14-21(15-13-20)24(31)27-16-9-18-28(5-2)6-3/h4,7-8,10-15H,1,5-6,9,16-19H2,2-3H3,(H,27,31)
InChIKeyXFDJWVAQDCLQFZ-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.86
Rot. Bonds11

About N-[3-(diethylamino)propyl]-4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzamide

N-[3-(diethylamino)propyl]-4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzamide (PubChem CID 46259571) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzamide
PubChem CID46259571
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC NameN-[3-(diethylamino)propyl]-4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzamide
SMILESC=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCCCN(CC)CC)cc2)c2ccccc21
InChIInChI=1S/C26H32N4O3/c1-4-17-29-22-10-7-8-11-23(22)30(26(33)25(29)32)19-20-12-14-21(15-13-20)24(31)27-16-9-18-28(5-2)6-3/h4,7-8,10-15H,1,5-6,9,16-19H2,2-3H3,(H,27,31)
InChIKeyXFDJWVAQDCLQFZ-UHFFFAOYSA-N
XLogP2.86
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-propylsulfanylpropyl)benzamide
CID 46259566
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 50817147
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 50817079
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 50817177
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
1-benzyl-N-[3-(diethylamino)propyl]-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54685643
1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-prop-2-enylquinoxaline-2,3-dione
CID 50817013
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92895115
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]benzamide
CID 50815603
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 50815808
N-[3-(diethylamino)propyl]-4-(2-methylpropyl)benzamide
CID 59000989
N-[3-(diethylamino)propyl]-2-(4-methyl-2,3-dioxoquinoxalin-1-yl)acetamide
CID 46356945

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzamide?
The IUPAC name of N-[3-(diethylamino)propyl]-4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzamide (CID 46259571) is N-[3-(diethylamino)propyl]-4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzamide is C=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCCCN(CC)CC)cc2)c2ccccc21.
What is the InChIKey of N-[3-(diethylamino)propyl]-4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzamide?
The InChIKey is XFDJWVAQDCLQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-4-17-29-22-10-7-8-11-23(22)30(26(33)25(29)32)19-20-12-14-21(15-13-20)24(31)27-16-9-18-28(5-2)6-3/h4,7-8,10-15H,1,5-6,9,16-19H2,2-3H3,(H,27,31).
What are the key properties of N-[3-(diethylamino)propyl]-4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzamide?
N-[3-(diethylamino)propyl]-4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzamide has a molecular weight of 448.57 g/mol, XLogP of 2.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzamide is sourced from PubChem (CID 46259571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).