N,N-dibutyl-4-[(E)-2-(4-chloro-6,7-dimethoxyquinazolin-2-yl)ethenyl]aniline

C26H32ClN3O2 — CID 139921643

IUPACN,N-dibutyl-4-[(E)-2-(4-chloro-6,7-dimethoxyquinazolin-2-yl)ethenyl]aniline
SMILESCCCCN(CCCC)c1ccc(/C=C/c2nc(Cl)c3cc(OC)c(OC)cc3n2)cc1
InChIInChI=1S/C26H32ClN3O2/c1-5-7-15-30(16-8-6-2)20-12-9-19(10-13-20)11-14-25-28-22-18-24(32-4)23(31-3)17-21(22)26(27)29-25/h9-14,17-18H,5-8,15-16H2,1-4H3/b14-11+
InChIKeyANZBAQPJDWHJAA-SDNWHVSQSA-N
MW454.01 g/mol
LogP6.88
Rot. Bonds11

About N,N-dibutyl-4-[(E)-2-(4-chloro-6,7-dimethoxyquinazolin-2-yl)ethenyl]aniline

N,N-dibutyl-4-[(E)-2-(4-chloro-6,7-dimethoxyquinazolin-2-yl)ethenyl]aniline (PubChem CID 139921643) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is N,N-dibutyl-4-[(E)-2-(4-chloro-6,7-dimethoxyquinazolin-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[(E)-2-(4-chloro-6,7-dimethoxyquinazolin-2-yl)ethenyl]aniline
PubChem CID139921643
Molecular FormulaC26H32ClN3O2
Molecular Weight454.01 g/mol
Exact Mass453.22
IUPAC NameN,N-dibutyl-4-[(E)-2-(4-chloro-6,7-dimethoxyquinazolin-2-yl)ethenyl]aniline
SMILESCCCCN(CCCC)c1ccc(/C=C/c2nc(Cl)c3cc(OC)c(OC)cc3n2)cc1
InChIInChI=1S/C26H32ClN3O2/c1-5-7-15-30(16-8-6-2)20-12-9-19(10-13-20)11-14-25-28-22-18-24(32-4)23(31-3)17-21(22)26(27)29-25/h9-14,17-18H,5-8,15-16H2,1-4H3/b14-11+
InChIKeyANZBAQPJDWHJAA-SDNWHVSQSA-N
XLogP6.88
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.01
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[(E)-2-(4-chloro-6,7-dimethoxyquinazolin-2-yl)ethenyl]aniline?
The IUPAC name of N,N-dibutyl-4-[(E)-2-(4-chloro-6,7-dimethoxyquinazolin-2-yl)ethenyl]aniline (CID 139921643) is N,N-dibutyl-4-[(E)-2-(4-chloro-6,7-dimethoxyquinazolin-2-yl)ethenyl]aniline.
What is the SMILES notation for N,N-dibutyl-4-[(E)-2-(4-chloro-6,7-dimethoxyquinazolin-2-yl)ethenyl]aniline?
The canonical SMILES for N,N-dibutyl-4-[(E)-2-(4-chloro-6,7-dimethoxyquinazolin-2-yl)ethenyl]aniline is CCCCN(CCCC)c1ccc(/C=C/c2nc(Cl)c3cc(OC)c(OC)cc3n2)cc1.
What is the InChIKey of N,N-dibutyl-4-[(E)-2-(4-chloro-6,7-dimethoxyquinazolin-2-yl)ethenyl]aniline?
The InChIKey is ANZBAQPJDWHJAA-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H32ClN3O2/c1-5-7-15-30(16-8-6-2)20-12-9-19(10-13-20)11-14-25-28-22-18-24(32-4)23(31-3)17-21(22)26(27)29-25/h9-14,17-18H,5-8,15-16H2,1-4H3/b14-11+.
What are the key properties of N,N-dibutyl-4-[(E)-2-(4-chloro-6,7-dimethoxyquinazolin-2-yl)ethenyl]aniline?
N,N-dibutyl-4-[(E)-2-(4-chloro-6,7-dimethoxyquinazolin-2-yl)ethenyl]aniline has a molecular weight of 454.01 g/mol, XLogP of 6.88, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[(E)-2-(4-chloro-6,7-dimethoxyquinazolin-2-yl)ethenyl]aniline is sourced from PubChem (CID 139921643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).