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

C23H27ClN4O3 — CID 24810057

IUPACN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]propanamide
SMILESCCCc1c(OC)c(NC(=O)CC)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIInChI=1S/C23H27ClN4O3/c1-5-7-15-21-16(11-18(22(15)31-4)28-20(29)6-2)23(27-13-26-21)25-12-14-8-9-19(30-3)17(24)10-14/h8-11,13H,5-7,12H2,1-4H3,(H,28,29)(H,25,26,27)
InChIKeyXMHZMVYBNWXEOZ-UHFFFAOYSA-N
MW442.95 g/mol
LogP5.21
Rot. Bonds9

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

N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]propanamide (PubChem CID 24810057) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]propanamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]propanamide
PubChem CID24810057
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC NameN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]propanamide
SMILESCCCc1c(OC)c(NC(=O)CC)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIInChI=1S/C23H27ClN4O3/c1-5-7-15-21-16(11-18(22(15)31-4)28-20(29)6-2)23(27-13-26-21)25-12-14-8-9-19(30-3)17(24)10-14/h8-11,13H,5-7,12H2,1-4H3,(H,28,29)(H,25,26,27)
InChIKeyXMHZMVYBNWXEOZ-UHFFFAOYSA-N
XLogP5.21
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.95
LogP ≤ 55.21
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]propanamide?
The IUPAC name of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]propanamide (CID 24810057) is N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]propanamide.
What is the SMILES notation for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]propanamide?
The canonical SMILES for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]propanamide is CCCc1c(OC)c(NC(=O)CC)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]propanamide?
The InChIKey is XMHZMVYBNWXEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3/c1-5-7-15-21-16(11-18(22(15)31-4)28-20(29)6-2)23(27-13-26-21)25-12-14-8-9-19(30-3)17(24)10-14/h8-11,13H,5-7,12H2,1-4H3,(H,28,29)(H,25,26,27).
What are the key properties of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]propanamide?
N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-propylquinazolin-6-yl]propanamide has a molecular weight of 442.95 g/mol, XLogP of 5.21, 9 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]propanamide is sourced from PubChem (CID 24810057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).