N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-prop-2-enylquinazolin-6-yl]butanamide

C24H27ClN4O3 — CID 24810148

IUPACN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-prop-2-enylquinazolin-6-yl]butanamide
SMILESC=CCc1c(OC)c(NC(=O)CCC)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIInChI=1S/C24H27ClN4O3/c1-5-7-16-22-17(12-19(23(16)32-4)29-21(30)8-6-2)24(28-14-27-22)26-13-15-9-10-20(31-3)18(25)11-15/h5,9-12,14H,1,6-8,13H2,2-4H3,(H,29,30)(H,26,27,28)
InChIKeyGBFSKOOTCYHLBN-UHFFFAOYSA-N
MW454.96 g/mol
LogP5.38
Rot. Bonds10

About N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-prop-2-enylquinazolin-6-yl]butanamide

N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-prop-2-enylquinazolin-6-yl]butanamide (PubChem CID 24810148) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-prop-2-enylquinazolin-6-yl]butanamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-prop-2-enylquinazolin-6-yl]butanamide
PubChem CID24810148
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC NameN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-prop-2-enylquinazolin-6-yl]butanamide
SMILESC=CCc1c(OC)c(NC(=O)CCC)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIInChI=1S/C24H27ClN4O3/c1-5-7-16-22-17(12-19(23(16)32-4)29-21(30)8-6-2)24(28-14-27-22)26-13-15-9-10-20(31-3)18(25)11-15/h5,9-12,14H,1,6-8,13H2,2-4H3,(H,29,30)(H,26,27,28)
InChIKeyGBFSKOOTCYHLBN-UHFFFAOYSA-N
XLogP5.38
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-prop-2-enylquinazolin-6-yl]butanamide?
The IUPAC name of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-prop-2-enylquinazolin-6-yl]butanamide (CID 24810148) is N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-prop-2-enylquinazolin-6-yl]butanamide.
What is the SMILES notation for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-prop-2-enylquinazolin-6-yl]butanamide?
The canonical SMILES for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-prop-2-enylquinazolin-6-yl]butanamide is C=CCc1c(OC)c(NC(=O)CCC)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12.
What is the InChIKey of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-prop-2-enylquinazolin-6-yl]butanamide?
The InChIKey is GBFSKOOTCYHLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-5-7-16-22-17(12-19(23(16)32-4)29-21(30)8-6-2)24(28-14-27-22)26-13-15-9-10-20(31-3)18(25)11-15/h5,9-12,14H,1,6-8,13H2,2-4H3,(H,29,30)(H,26,27,28).
What are the key properties of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-prop-2-enylquinazolin-6-yl]butanamide?
N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-7-methoxy-8-prop-2-enylquinazolin-6-yl]butanamide has a molecular weight of 454.96 g/mol, XLogP of 5.38, 10 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-prop-2-enylquinazolin-6-yl]butanamide is sourced from PubChem (CID 24810148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).