N-(5-chloro-2-methylphenyl)-2-methyl-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide

C22H24ClN5O2 — CID 170555943

IUPACN-(5-chloro-2-methylphenyl)-2-methyl-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1C
InChIInChI=1S/C22H24ClN5O2/c1-14-7-8-16(23)11-19(14)25-22(30)28-10-9-27(12-15(28)2)13-20-24-18-6-4-3-5-17(18)21(29)26-20/h3-8,11,15H,9-10,12-13H2,1-2H3,(H,25,30)(H,24,26,29)
InChIKeyKXXNWBLJVJTKNF-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.62
Rot. Bonds3

About N-(5-chloro-2-methylphenyl)-2-methyl-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide

N-(5-chloro-2-methylphenyl)-2-methyl-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide (PubChem CID 170555943) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-methyl-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-methyl-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
PubChem CID170555943
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC NameN-(5-chloro-2-methylphenyl)-2-methyl-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1C
InChIInChI=1S/C22H24ClN5O2/c1-14-7-8-16(23)11-19(14)25-22(30)28-10-9-27(12-15(28)2)13-20-24-18-6-4-3-5-17(18)21(29)26-20/h3-8,11,15H,9-10,12-13H2,1-2H3,(H,25,30)(H,24,26,29)
InChIKeyKXXNWBLJVJTKNF-UHFFFAOYSA-N
XLogP3.62
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-methyl-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-methyl-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide (CID 170555943) is N-(5-chloro-2-methylphenyl)-2-methyl-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-methyl-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-methyl-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide is Cc1ccc(Cl)cc1NC(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1C.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-methyl-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide?
The InChIKey is KXXNWBLJVJTKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-14-7-8-16(23)11-19(14)25-22(30)28-10-9-27(12-15(28)2)13-20-24-18-6-4-3-5-17(18)21(29)26-20/h3-8,11,15H,9-10,12-13H2,1-2H3,(H,25,30)(H,24,26,29).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-methyl-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide?
N-(5-chloro-2-methylphenyl)-2-methyl-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide has a molecular weight of 425.92 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-methyl-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 170555943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).