N-acetyl-N-[2-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide

C21H20ClN3O4 — CID 122192935

IUPACN-acetyl-N-[2-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide
SMILESCOc1ccc(-n2c(CCN(C(C)=O)C(C)=O)nc3c(Cl)cccc3c2=O)cc1
InChIInChI=1S/C21H20ClN3O4/c1-13(26)24(14(2)27)12-11-19-23-20-17(5-4-6-18(20)22)21(28)25(19)15-7-9-16(29-3)10-8-15/h4-10H,11-12H2,1-3H3
InChIKeyHNGZKBLENRCVOS-UHFFFAOYSA-N
MW413.86 g/mol
LogP2.99
Rot. Bonds5

About N-acetyl-N-[2-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide

N-acetyl-N-[2-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide (PubChem CID 122192935) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is N-acetyl-N-[2-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-acetyl-N-[2-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide
PubChem CID122192935
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC NameN-acetyl-N-[2-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide
SMILESCOc1ccc(-n2c(CCN(C(C)=O)C(C)=O)nc3c(Cl)cccc3c2=O)cc1
InChIInChI=1S/C21H20ClN3O4/c1-13(26)24(14(2)27)12-11-19-23-20-17(5-4-6-18(20)22)21(28)25(19)15-7-9-16(29-3)10-8-15/h4-10H,11-12H2,1-3H3
InChIKeyHNGZKBLENRCVOS-UHFFFAOYSA-N
XLogP2.99
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[2-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide?
The IUPAC name of N-acetyl-N-[2-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide (CID 122192935) is N-acetyl-N-[2-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide.
What is the SMILES notation for N-acetyl-N-[2-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide?
The canonical SMILES for N-acetyl-N-[2-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide is COc1ccc(-n2c(CCN(C(C)=O)C(C)=O)nc3c(Cl)cccc3c2=O)cc1.
What is the InChIKey of N-acetyl-N-[2-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide?
The InChIKey is HNGZKBLENRCVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-13(26)24(14(2)27)12-11-19-23-20-17(5-4-6-18(20)22)21(28)25(19)15-7-9-16(29-3)10-8-15/h4-10H,11-12H2,1-3H3.
What are the key properties of N-acetyl-N-[2-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide?
N-acetyl-N-[2-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide has a molecular weight of 413.86 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[2-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide is sourced from PubChem (CID 122192935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).