N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]-2,2-dimethylpropanamide

C25H31ClN4O3 — CID 24810105

IUPACN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]-2,2-dimethylpropanamide
SMILESCCCc1c(OC)c(NC(=O)C(C)(C)C)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIInChI=1S/C25H31ClN4O3/c1-7-8-16-21-17(12-19(22(16)33-6)30-24(31)25(2,3)4)23(29-14-28-21)27-13-15-9-10-20(32-5)18(26)11-15/h9-12,14H,7-8,13H2,1-6H3,(H,30,31)(H,27,28,29)
InChIKeyIYCLHOYLIPFMDL-UHFFFAOYSA-N
MW471.00 g/mol
LogP5.85
Rot. Bonds8

About N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]-2,2-dimethylpropanamide

N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]-2,2-dimethylpropanamide (PubChem CID 24810105) has the molecular formula C25H31ClN4O3 and a molecular weight of 471.00 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]-2,2-dimethylpropanamide
PubChem CID24810105
Molecular FormulaC25H31ClN4O3
Molecular Weight471.00 g/mol
Exact Mass470.21
IUPAC NameN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]-2,2-dimethylpropanamide
SMILESCCCc1c(OC)c(NC(=O)C(C)(C)C)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIInChI=1S/C25H31ClN4O3/c1-7-8-16-21-17(12-19(22(16)33-6)30-24(31)25(2,3)4)23(29-14-28-21)27-13-15-9-10-20(32-5)18(26)11-15/h9-12,14H,7-8,13H2,1-6H3,(H,30,31)(H,27,28,29)
InChIKeyIYCLHOYLIPFMDL-UHFFFAOYSA-N
XLogP5.85
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]-2,2-dimethylpropanamide (CID 24810105) is N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]-2,2-dimethylpropanamide is CCCc1c(OC)c(NC(=O)C(C)(C)C)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12.
What is the InChIKey of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]-2,2-dimethylpropanamide?
The InChIKey is IYCLHOYLIPFMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O3/c1-7-8-16-21-17(12-19(22(16)33-6)30-24(31)25(2,3)4)23(29-14-28-21)27-13-15-9-10-20(32-5)18(26)11-15/h9-12,14H,7-8,13H2,1-6H3,(H,30,31)(H,27,28,29).
What are the key properties of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]-2,2-dimethylpropanamide?
N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]-2,2-dimethylpropanamide has a molecular weight of 471.00 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 24810105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).