2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C38H44N6O2 — CID 71660495

IUPAC2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2c3ccccc3N=C(N3CCN(CCN(C)C)CC3)N2c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C38H44N6O2/c1-41(2)21-22-42-23-25-43(26-24-42)38-40-35-12-8-7-11-34(35)36(27-37(45)39-28-29-13-19-33(46-3)20-14-29)44(38)32-17-15-31(16-18-32)30-9-5-4-6-10-30/h4-20,36H,21-28H2,1-3H3,(H,39,45)
InChIKeyNVUOOHYUOQYRFG-UHFFFAOYSA-N
MW616.81 g/mol
LogP5.80
Rot. Bonds10

About 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 71660495) has the molecular formula C38H44N6O2 and a molecular weight of 616.81 g/mol. Its IUPAC name is 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID71660495
Molecular FormulaC38H44N6O2
Molecular Weight616.81 g/mol
Exact Mass616.35
IUPAC Name2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2c3ccccc3N=C(N3CCN(CCN(C)C)CC3)N2c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C38H44N6O2/c1-41(2)21-22-42-23-25-43(26-24-42)38-40-35-12-8-7-11-34(35)36(27-37(45)39-28-29-13-19-33(46-3)20-14-29)44(38)32-17-15-31(16-18-32)30-9-5-4-6-10-30/h4-20,36H,21-28H2,1-3H3,(H,39,45)
InChIKeyNVUOOHYUOQYRFG-UHFFFAOYSA-N
XLogP5.80
TPSA63.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 71660495) is 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CC2c3ccccc3N=C(N3CCN(CCN(C)C)CC3)N2c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is NVUOOHYUOQYRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O2/c1-41(2)21-22-42-23-25-43(26-24-42)38-40-35-12-8-7-11-34(35)36(27-37(45)39-28-29-13-19-33(46-3)20-14-29)44(38)32-17-15-31(16-18-32)30-9-5-4-6-10-30/h4-20,36H,21-28H2,1-3H3,(H,39,45).
What are the key properties of 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 616.81 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 71660495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).