1-[2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid

C18H21N3O4 — CID 137125066

About 1-[2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid

1-[2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid (PubChem CID 137125066) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-[2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid
• PubChem CID: 137125066
• Molecular Formula: C18H21N3O4
• Molecular Weight: 343.38 g/mol
• Exact Mass: 343.15
• IUPAC Name: 1-[2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid
• SMILES: CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CC1(C(=O)O)CCC1
• InChI: InChI=1S/C18H21N3O4/c1-2-21(15(22)10-18(17(24)25)8-5-9-18)11-14-19-13-7-4-3-6-12(13)16(23)20-14/h3-4,6-7H,2,5,8-11H2,1H3,(H,24,25)(H,19,20,23)
• InChIKey: PGFNGGNUXUGANP-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 103.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.38
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 1-[2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid (CID 137125066) is 1-[2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid is CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CC1(C(=O)O)CCC1.

What is the InChIKey of 1-[2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid?

The InChIKey is PGFNGGNUXUGANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-2-21(15(22)10-18(17(24)25)8-5-9-18)11-14-19-13-7-4-3-6-12(13)16(23)20-14/h3-4,6-7H,2,5,8-11H2,1H3,(H,24,25)(H,19,20,23).

What are the key properties of 1-[2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid?

1-[2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 137125066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).