2-(4-chlorophenoxy)-N-[4-methyl-2-[4-(oxan-4-yl)piperazin-1-yl]quinazolin-6-yl]acetamide

C26H30ClN5O3 — CID 70691649

IUPAC2-(4-chlorophenoxy)-N-[4-methyl-2-[4-(oxan-4-yl)piperazin-1-yl]quinazolin-6-yl]acetamide
SMILESCc1nc(N2CCN(C3CCOCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIInChI=1S/C26H30ClN5O3/c1-18-23-16-20(29-25(33)17-35-22-5-2-19(27)3-6-22)4-7-24(23)30-26(28-18)32-12-10-31(11-13-32)21-8-14-34-15-9-21/h2-7,16,21H,8-15,17H2,1H3,(H,29,33)
InChIKeyXGXJKBWNQUIOCN-UHFFFAOYSA-N
MW496.01 g/mol
LogP3.91
Rot. Bonds6

About 2-(4-chlorophenoxy)-N-[4-methyl-2-[4-(oxan-4-yl)piperazin-1-yl]quinazolin-6-yl]acetamide

2-(4-chlorophenoxy)-N-[4-methyl-2-[4-(oxan-4-yl)piperazin-1-yl]quinazolin-6-yl]acetamide (PubChem CID 70691649) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[4-methyl-2-[4-(oxan-4-yl)piperazin-1-yl]quinazolin-6-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[4-methyl-2-[4-(oxan-4-yl)piperazin-1-yl]quinazolin-6-yl]acetamide
PubChem CID70691649
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Name2-(4-chlorophenoxy)-N-[4-methyl-2-[4-(oxan-4-yl)piperazin-1-yl]quinazolin-6-yl]acetamide
SMILESCc1nc(N2CCN(C3CCOCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIInChI=1S/C26H30ClN5O3/c1-18-23-16-20(29-25(33)17-35-22-5-2-19(27)3-6-22)4-7-24(23)30-26(28-18)32-12-10-31(11-13-32)21-8-14-34-15-9-21/h2-7,16,21H,8-15,17H2,1H3,(H,29,33)
InChIKeyXGXJKBWNQUIOCN-UHFFFAOYSA-N
XLogP3.91
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[4-methyl-2-[4-(oxan-4-yl)piperazin-1-yl]quinazolin-6-yl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[4-methyl-2-[4-(oxan-4-yl)piperazin-1-yl]quinazolin-6-yl]acetamide (CID 70691649) is 2-(4-chlorophenoxy)-N-[4-methyl-2-[4-(oxan-4-yl)piperazin-1-yl]quinazolin-6-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[4-methyl-2-[4-(oxan-4-yl)piperazin-1-yl]quinazolin-6-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[4-methyl-2-[4-(oxan-4-yl)piperazin-1-yl]quinazolin-6-yl]acetamide is Cc1nc(N2CCN(C3CCOCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[4-methyl-2-[4-(oxan-4-yl)piperazin-1-yl]quinazolin-6-yl]acetamide?
The InChIKey is XGXJKBWNQUIOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-18-23-16-20(29-25(33)17-35-22-5-2-19(27)3-6-22)4-7-24(23)30-26(28-18)32-12-10-31(11-13-32)21-8-14-34-15-9-21/h2-7,16,21H,8-15,17H2,1H3,(H,29,33).
What are the key properties of 2-(4-chlorophenoxy)-N-[4-methyl-2-[4-(oxan-4-yl)piperazin-1-yl]quinazolin-6-yl]acetamide?
2-(4-chlorophenoxy)-N-[4-methyl-2-[4-(oxan-4-yl)piperazin-1-yl]quinazolin-6-yl]acetamide has a molecular weight of 496.01 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[4-methyl-2-[4-(oxan-4-yl)piperazin-1-yl]quinazolin-6-yl]acetamide is sourced from PubChem (CID 70691649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).