N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide

C31H31ClN4O4 — CID 46247428

About N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide

N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide (PubChem CID 46247428) has the molecular formula C31H31ClN4O4 and a molecular weight of 559.07 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
• PubChem CID: 46247428
• Molecular Formula: C31H31ClN4O4
• Molecular Weight: 559.07 g/mol
• Exact Mass: 558.20
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
• SMILES: O=C(Cn1c(=O)n(Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c(=O)c2ccccc21)NC1CCCC1
• InChI: InChI=1S/C31H31ClN4O4/c32-24-15-11-21(12-16-24)17-18-33-29(38)23-13-9-22(10-14-23)19-36-30(39)26-7-3-4-8-27(26)35(31(36)40)20-28(37)34-25-5-1-2-6-25/h3-4,7-16,25H,1-2,5-6,17-20H2,(H,33,38)(H,34,37)
• InChIKey: FQFZPYOFJGBEOV-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.07
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide (CID 46247428) is N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide is O=C(Cn1c(=O)n(Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c(=O)c2ccccc21)NC1CCCC1.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?

The InChIKey is FQFZPYOFJGBEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O4/c32-24-15-11-21(12-16-24)17-18-33-29(38)23-13-9-22(10-14-23)19-36-30(39)26-7-3-4-8-27(26)35(31(36)40)20-28(37)34-25-5-1-2-6-25/h3-4,7-16,25H,1-2,5-6,17-20H2,(H,33,38)(H,34,37).

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?

N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide has a molecular weight of 559.07 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 46247428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).