ethyl 4-[[2-(dimethylamino)ethyl-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamoyl]amino]benzoate

C31H35N5O4 — CID 42718592

About ethyl 4-[[2-(dimethylamino)ethyl-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamoyl]amino]benzoate

ethyl 4-[[2-(dimethylamino)ethyl-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamoyl]amino]benzoate (PubChem CID 42718592) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is ethyl 4-[[2-(dimethylamino)ethyl-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamoyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-(dimethylamino)ethyl-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamoyl]amino]benzoate
• PubChem CID: 42718592
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: ethyl 4-[[2-(dimethylamino)ethyl-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamoyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)N(CCN(C)C)C(C)c2nc3ccccc3c(=O)n2-c2cccc(C)c2)cc1
• InChI: InChI=1S/C31H35N5O4/c1-6-40-30(38)23-14-16-24(17-15-23)32-31(39)35(19-18-34(4)5)22(3)28-33-27-13-8-7-12-26(27)29(37)36(28)25-11-9-10-21(2)20-25/h7-17,20,22H,6,18-19H2,1-5H3,(H,32,39)
• InChIKey: BFGCAIMCQSLFQC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(dimethylamino)ethyl-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamoyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-(dimethylamino)ethyl-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamoyl]amino]benzoate (CID 42718592) is ethyl 4-[[2-(dimethylamino)ethyl-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamoyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-(dimethylamino)ethyl-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamoyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-(dimethylamino)ethyl-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N(CCN(C)C)C(C)c2nc3ccccc3c(=O)n2-c2cccc(C)c2)cc1.

What is the InChIKey of ethyl 4-[[2-(dimethylamino)ethyl-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamoyl]amino]benzoate?

The InChIKey is BFGCAIMCQSLFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-6-40-30(38)23-14-16-24(17-15-23)32-31(39)35(19-18-34(4)5)22(3)28-33-27-13-8-7-12-26(27)29(37)36(28)25-11-9-10-21(2)20-25/h7-17,20,22H,6,18-19H2,1-5H3,(H,32,39).

What are the key properties of ethyl 4-[[2-(dimethylamino)ethyl-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamoyl]amino]benzoate?

ethyl 4-[[2-(dimethylamino)ethyl-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamoyl]amino]benzoate has a molecular weight of 541.65 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-(dimethylamino)ethyl-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamoyl]amino]benzoate is sourced from PubChem (CID 42718592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).