N-butyl-4-[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide

C23H26N4O5 — CID 46247613

IUPACN-butyl-4-[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide
SMILESCCCCNC(=O)CCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C23H26N4O5/c1-2-3-13-24-21(28)12-7-14-25-22(29)19-10-4-5-11-20(19)26(23(25)30)16-17-8-6-9-18(15-17)27(31)32/h4-6,8-11,15H,2-3,7,12-14,16H2,1H3,(H,24,28)
InChIKeyKZWPQGAEEZRXMJ-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.82
Rot. Bonds10

About N-butyl-4-[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide

N-butyl-4-[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide (PubChem CID 46247613) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is N-butyl-4-[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide.

Molecular Properties

Compound NameN-butyl-4-[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide
PubChem CID46247613
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC NameN-butyl-4-[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide
SMILESCCCCNC(=O)CCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C23H26N4O5/c1-2-3-13-24-21(28)12-7-14-25-22(29)19-10-4-5-11-20(19)26(23(25)30)16-17-8-6-9-18(15-17)27(31)32/h4-6,8-11,15H,2-3,7,12-14,16H2,1H3,(H,24,28)
InChIKeyKZWPQGAEEZRXMJ-UHFFFAOYSA-N
XLogP2.82
TPSA116.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-[1-[(3-methoxyphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-propylpentanamide
CID 50762956
4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid
CID 57315869
N-[2-(4-chlorophenyl)ethyl]-3-[1-[(4-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide
CID 46247371
N-[(4-methylphenyl)methyl]-4-[[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 15994809
N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 46246501
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
5-[1-[2-(butylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylpentanamide
CID 50742859
3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione
CID 46247353
3,7-dibutyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 26056219
5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propylpentanamide
CID 50763075
N-[(4-methylphenyl)methyl]-4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 15989582
5-[2,4-dioxo-1-[2-oxo-2-(3-phenylpropylamino)ethyl]quinazolin-3-yl]-N-propan-2-ylpentanamide
CID 27371259

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide?
The IUPAC name of N-butyl-4-[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide (CID 46247613) is N-butyl-4-[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide.
What is the SMILES notation for N-butyl-4-[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide?
The canonical SMILES for N-butyl-4-[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide is CCCCNC(=O)CCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O.
What is the InChIKey of N-butyl-4-[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide?
The InChIKey is KZWPQGAEEZRXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-2-3-13-24-21(28)12-7-14-25-22(29)19-10-4-5-11-20(19)26(23(25)30)16-17-8-6-9-18(15-17)27(31)32/h4-6,8-11,15H,2-3,7,12-14,16H2,1H3,(H,24,28).
What are the key properties of N-butyl-4-[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide?
N-butyl-4-[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide has a molecular weight of 438.48 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide is sourced from PubChem (CID 46247613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).