N-[4-[[5-(3-benzyl-4-oxoquinazolin-2-yl)-2-methoxyphenyl]methylamino]phenyl]acetamide

C31H28N4O3 — CID 25246357

IUPACN-[4-[[5-(3-benzyl-4-oxoquinazolin-2-yl)-2-methoxyphenyl]methylamino]phenyl]acetamide
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2Cc2ccccc2)cc1CNc1ccc(NC(C)=O)cc1
InChIInChI=1S/C31H28N4O3/c1-21(36)33-26-15-13-25(14-16-26)32-19-24-18-23(12-17-29(24)38-2)30-34-28-11-7-6-10-27(28)31(37)35(30)20-22-8-4-3-5-9-22/h3-18,32H,19-20H2,1-2H3,(H,33,36)
InChIKeyIAEFVFYAPPOXBV-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.69
Rot. Bonds8

About N-[4-[[5-(3-benzyl-4-oxoquinazolin-2-yl)-2-methoxyphenyl]methylamino]phenyl]acetamide

N-[4-[[5-(3-benzyl-4-oxoquinazolin-2-yl)-2-methoxyphenyl]methylamino]phenyl]acetamide (PubChem CID 25246357) has the molecular formula C31H28N4O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[4-[[5-(3-benzyl-4-oxoquinazolin-2-yl)-2-methoxyphenyl]methylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[5-(3-benzyl-4-oxoquinazolin-2-yl)-2-methoxyphenyl]methylamino]phenyl]acetamide
PubChem CID25246357
Molecular FormulaC31H28N4O3
Molecular Weight504.59 g/mol
Exact Mass504.22
IUPAC NameN-[4-[[5-(3-benzyl-4-oxoquinazolin-2-yl)-2-methoxyphenyl]methylamino]phenyl]acetamide
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2Cc2ccccc2)cc1CNc1ccc(NC(C)=O)cc1
InChIInChI=1S/C31H28N4O3/c1-21(36)33-26-15-13-25(14-16-26)32-19-24-18-23(12-17-29(24)38-2)30-34-28-11-7-6-10-27(28)31(37)35(30)20-22-8-4-3-5-9-22/h3-18,32H,19-20H2,1-2H3,(H,33,36)
InChIKeyIAEFVFYAPPOXBV-UHFFFAOYSA-N
XLogP5.69
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(3-benzyl-4-oxoquinazolin-2-yl)-2-methoxyphenyl]methylamino]phenyl]acetamide?
The IUPAC name of N-[4-[[5-(3-benzyl-4-oxoquinazolin-2-yl)-2-methoxyphenyl]methylamino]phenyl]acetamide (CID 25246357) is N-[4-[[5-(3-benzyl-4-oxoquinazolin-2-yl)-2-methoxyphenyl]methylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[5-(3-benzyl-4-oxoquinazolin-2-yl)-2-methoxyphenyl]methylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[5-(3-benzyl-4-oxoquinazolin-2-yl)-2-methoxyphenyl]methylamino]phenyl]acetamide is COc1ccc(-c2nc3ccccc3c(=O)n2Cc2ccccc2)cc1CNc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[[5-(3-benzyl-4-oxoquinazolin-2-yl)-2-methoxyphenyl]methylamino]phenyl]acetamide?
The InChIKey is IAEFVFYAPPOXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3/c1-21(36)33-26-15-13-25(14-16-26)32-19-24-18-23(12-17-29(24)38-2)30-34-28-11-7-6-10-27(28)31(37)35(30)20-22-8-4-3-5-9-22/h3-18,32H,19-20H2,1-2H3,(H,33,36).
What are the key properties of N-[4-[[5-(3-benzyl-4-oxoquinazolin-2-yl)-2-methoxyphenyl]methylamino]phenyl]acetamide?
N-[4-[[5-(3-benzyl-4-oxoquinazolin-2-yl)-2-methoxyphenyl]methylamino]phenyl]acetamide has a molecular weight of 504.59 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(3-benzyl-4-oxoquinazolin-2-yl)-2-methoxyphenyl]methylamino]phenyl]acetamide is sourced from PubChem (CID 25246357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).