N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide

C33H42Cl2N6O2 — CID 22175016

About N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide

N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide (PubChem CID 22175016) has the molecular formula C33H42Cl2N6O2 and a molecular weight of 625.65 g/mol. Its IUPAC name is N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide
• PubChem CID: 22175016
• Molecular Formula: C33H42Cl2N6O2
• Molecular Weight: 625.65 g/mol
• Exact Mass: 624.27
• IUPAC Name: N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide
• SMILES: CC1CN(/C(=N\C2CC3CC(C2C)C3(C)C)Nc2ccc3c(=O)n(C)c(COc4ccc(Cl)cc4Cl)nc3c2)CC(C)N1
• InChI: InChI=1S/C33H42Cl2N6O2/c1-18-15-41(16-19(2)36-18)32(39-27-12-21-11-25(20(27)3)33(21,4)5)37-23-8-9-24-28(14-23)38-30(40(6)31(24)42)17-43-29-10-7-22(34)13-26(29)35/h7-10,13-14,18-21,25,27,36H,11-12,15-17H2,1-6H3,(H,37,39)
• InChIKey: IIMXKPXJMHUEAE-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.65
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide?

The IUPAC name of N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide (CID 22175016) is N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide.

What is the SMILES notation for N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide?

The canonical SMILES for N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide is CC1CN(/C(=N\C2CC3CC(C2C)C3(C)C)Nc2ccc3c(=O)n(C)c(COc4ccc(Cl)cc4Cl)nc3c2)CC(C)N1.

What is the InChIKey of N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide?

The InChIKey is IIMXKPXJMHUEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42Cl2N6O2/c1-18-15-41(16-19(2)36-18)32(39-27-12-21-11-25(20(27)3)33(21,4)5)37-23-8-9-24-28(14-23)38-30(40(6)31(24)42)17-43-29-10-7-22(34)13-26(29)35/h7-10,13-14,18-21,25,27,36H,11-12,15-17H2,1-6H3,(H,37,39).

What are the key properties of N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide?

N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide has a molecular weight of 625.65 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide is sourced from PubChem (CID 22175016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).