ethyl 4-[[benzyl-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]carbamoyl]amino]benzoate

C29H29ClN4O4 — CID 42714137

About ethyl 4-[[benzyl-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]carbamoyl]amino]benzoate

ethyl 4-[[benzyl-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]carbamoyl]amino]benzoate (PubChem CID 42714137) has the molecular formula C29H29ClN4O4 and a molecular weight of 533.03 g/mol. Its IUPAC name is ethyl 4-[[benzyl-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]carbamoyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[benzyl-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]carbamoyl]amino]benzoate
• PubChem CID: 42714137
• Molecular Formula: C29H29ClN4O4
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.19
• IUPAC Name: ethyl 4-[[benzyl-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]carbamoyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)N(Cc2ccccc2)C(C)c2nc3ccc(Cl)cc3c(=O)n2CC)cc1
• InChI: InChI=1S/C29H29ClN4O4/c1-4-33-26(32-25-16-13-22(30)17-24(25)27(33)35)19(3)34(18-20-9-7-6-8-10-20)29(37)31-23-14-11-21(12-15-23)28(36)38-5-2/h6-17,19H,4-5,18H2,1-3H3,(H,31,37)
• InChIKey: GCIKPOGXKNMOAE-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[benzyl-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]carbamoyl]amino]benzoate?

The IUPAC name of ethyl 4-[[benzyl-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]carbamoyl]amino]benzoate (CID 42714137) is ethyl 4-[[benzyl-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]carbamoyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[benzyl-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]carbamoyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[benzyl-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]carbamoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N(Cc2ccccc2)C(C)c2nc3ccc(Cl)cc3c(=O)n2CC)cc1.

What is the InChIKey of ethyl 4-[[benzyl-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]carbamoyl]amino]benzoate?

The InChIKey is GCIKPOGXKNMOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O4/c1-4-33-26(32-25-16-13-22(30)17-24(25)27(33)35)19(3)34(18-20-9-7-6-8-10-20)29(37)31-23-14-11-21(12-15-23)28(36)38-5-2/h6-17,19H,4-5,18H2,1-3H3,(H,31,37).

What are the key properties of ethyl 4-[[benzyl-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]carbamoyl]amino]benzoate?

ethyl 4-[[benzyl-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]carbamoyl]amino]benzoate has a molecular weight of 533.03 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[benzyl-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]carbamoyl]amino]benzoate is sourced from PubChem (CID 42714137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).