N-benzyl-3-[[2-(2-chlorophenyl)quinazolin-4-yl]-propylamino]propanamide

C27H27ClN4O — CID 83281785

IUPACN-benzyl-3-[[2-(2-chlorophenyl)quinazolin-4-yl]-propylamino]propanamide
SMILESCCCN(CCC(=O)NCc1ccccc1)c1nc(-c2ccccc2Cl)nc2ccccc12
InChIInChI=1S/C27H27ClN4O/c1-2-17-32(18-16-25(33)29-19-20-10-4-3-5-11-20)27-22-13-7-9-15-24(22)30-26(31-27)21-12-6-8-14-23(21)28/h3-15H,2,16-19H2,1H3,(H,29,33)
InChIKeyYQQDTGYZMHWXSP-UHFFFAOYSA-N
MW458.99 g/mol
LogP5.87
Rot. Bonds9

About N-benzyl-3-[[2-(2-chlorophenyl)quinazolin-4-yl]-propylamino]propanamide

N-benzyl-3-[[2-(2-chlorophenyl)quinazolin-4-yl]-propylamino]propanamide (PubChem CID 83281785) has the molecular formula C27H27ClN4O and a molecular weight of 458.99 g/mol. Its IUPAC name is N-benzyl-3-[[2-(2-chlorophenyl)quinazolin-4-yl]-propylamino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[[2-(2-chlorophenyl)quinazolin-4-yl]-propylamino]propanamide
PubChem CID83281785
Molecular FormulaC27H27ClN4O
Molecular Weight458.99 g/mol
Exact Mass458.19
IUPAC NameN-benzyl-3-[[2-(2-chlorophenyl)quinazolin-4-yl]-propylamino]propanamide
SMILESCCCN(CCC(=O)NCc1ccccc1)c1nc(-c2ccccc2Cl)nc2ccccc12
InChIInChI=1S/C27H27ClN4O/c1-2-17-32(18-16-25(33)29-19-20-10-4-3-5-11-20)27-22-13-7-9-15-24(22)30-26(31-27)21-12-6-8-14-23(21)28/h3-15H,2,16-19H2,1H3,(H,29,33)
InChIKeyYQQDTGYZMHWXSP-UHFFFAOYSA-N
XLogP5.87
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[2-(2-chlorophenyl)quinazolin-4-yl]-propylamino]propanamide?
The IUPAC name of N-benzyl-3-[[2-(2-chlorophenyl)quinazolin-4-yl]-propylamino]propanamide (CID 83281785) is N-benzyl-3-[[2-(2-chlorophenyl)quinazolin-4-yl]-propylamino]propanamide.
What is the SMILES notation for N-benzyl-3-[[2-(2-chlorophenyl)quinazolin-4-yl]-propylamino]propanamide?
The canonical SMILES for N-benzyl-3-[[2-(2-chlorophenyl)quinazolin-4-yl]-propylamino]propanamide is CCCN(CCC(=O)NCc1ccccc1)c1nc(-c2ccccc2Cl)nc2ccccc12.
What is the InChIKey of N-benzyl-3-[[2-(2-chlorophenyl)quinazolin-4-yl]-propylamino]propanamide?
The InChIKey is YQQDTGYZMHWXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O/c1-2-17-32(18-16-25(33)29-19-20-10-4-3-5-11-20)27-22-13-7-9-15-24(22)30-26(31-27)21-12-6-8-14-23(21)28/h3-15H,2,16-19H2,1H3,(H,29,33).
What are the key properties of N-benzyl-3-[[2-(2-chlorophenyl)quinazolin-4-yl]-propylamino]propanamide?
N-benzyl-3-[[2-(2-chlorophenyl)quinazolin-4-yl]-propylamino]propanamide has a molecular weight of 458.99 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[2-(2-chlorophenyl)quinazolin-4-yl]-propylamino]propanamide is sourced from PubChem (CID 83281785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).