N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetamide

C21H21ClN4O4 — CID 135887519

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetamide (PubChem CID 135887519) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetamide
• PubChem CID: 135887519
• Molecular Formula: C21H21ClN4O4
• Molecular Weight: 428.88 g/mol
• Exact Mass: 428.13
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetamide
• SMILES: CCN(CC(=O)NCc1ccc2c(c1)OCO2)Cc1nc2cc(Cl)ccc2c(=O)[nH]1
• InChI: InChI=1S/C21H21ClN4O4/c1-2-26(10-19-24-16-8-14(22)4-5-15(16)21(28)25-19)11-20(27)23-9-13-3-6-17-18(7-13)30-12-29-17/h3-8H,2,9-12H2,1H3,(H,23,27)(H,24,25,28)
• InChIKey: DPSHRVLMLFBSSZ-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.88
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetamide (CID 135887519) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetamide is CCN(CC(=O)NCc1ccc2c(c1)OCO2)Cc1nc2cc(Cl)ccc2c(=O)[nH]1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetamide?

The InChIKey is DPSHRVLMLFBSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-2-26(10-19-24-16-8-14(22)4-5-15(16)21(28)25-19)11-20(27)23-9-13-3-6-17-18(7-13)30-12-29-17/h3-8H,2,9-12H2,1H3,(H,23,27)(H,24,25,28).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetamide has a molecular weight of 428.88 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]acetamide is sourced from PubChem (CID 135887519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).