N-[2-(4-chlorophenyl)ethyl]-3-[1-[(4-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide

C26H23ClN4O5 — CID 46247371

IUPACN-[2-(4-chlorophenyl)ethyl]-3-[1-[(4-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide
SMILESO=C(CCn1c(=O)c2ccccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C26H23ClN4O5/c27-20-9-5-18(6-10-20)13-15-28-24(32)14-16-29-25(33)22-3-1-2-4-23(22)30(26(29)34)17-19-7-11-21(12-8-19)31(35)36/h1-12H,13-17H2,(H,28,32)
InChIKeyGBHBFVVINMVEQV-UHFFFAOYSA-N
MW506.95 g/mol
LogP3.52
Rot. Bonds9

About N-[2-(4-chlorophenyl)ethyl]-3-[1-[(4-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide

N-[2-(4-chlorophenyl)ethyl]-3-[1-[(4-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide (PubChem CID 46247371) has the molecular formula C26H23ClN4O5 and a molecular weight of 506.95 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-[1-[(4-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-3-[1-[(4-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide
PubChem CID46247371
Molecular FormulaC26H23ClN4O5
Molecular Weight506.95 g/mol
Exact Mass506.14
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-3-[1-[(4-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide
SMILESO=C(CCn1c(=O)c2ccccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C26H23ClN4O5/c27-20-9-5-18(6-10-20)13-15-28-24(32)14-16-29-25(33)22-3-1-2-4-23(22)30(26(29)34)17-19-7-11-21(12-8-19)31(35)36/h1-12H,13-17H2,(H,28,32)
InChIKeyGBHBFVVINMVEQV-UHFFFAOYSA-N
XLogP3.52
TPSA116.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.95
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 46247613
1,3-bis[(4-chlorophenyl)methyl]quinazoline-2,4-dione
CID 1241199
N-[2-(4-chlorophenyl)ethyl]-3-[1-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
CID 46246592
2-[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 22423536
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 20880764
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[(4-nitrophenyl)methyl]acetamide
CID 55900388
2-[4-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 175872732
5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propylpentanamide
CID 50763075
3-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)propanamide
CID 15989633
N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 46247428
N-[2-(4-chlorophenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20880908
2-chloro-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 22505904

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[1-[(4-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[1-[(4-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide (CID 46247371) is N-[2-(4-chlorophenyl)ethyl]-3-[1-[(4-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3-[1-[(4-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-[1-[(4-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide is O=C(CCn1c(=O)c2ccccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3-[1-[(4-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide?
The InChIKey is GBHBFVVINMVEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O5/c27-20-9-5-18(6-10-20)13-15-28-24(32)14-16-29-25(33)22-3-1-2-4-23(22)30(26(29)34)17-19-7-11-21(12-8-19)31(35)36/h1-12H,13-17H2,(H,28,32).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3-[1-[(4-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide?
N-[2-(4-chlorophenyl)ethyl]-3-[1-[(4-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide has a molecular weight of 506.95 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-3-[1-[(4-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide is sourced from PubChem (CID 46247371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).