N-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)quinazolin-4-amine

C21H23ClN4 — CID 71690736

IUPACN-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)quinazolin-4-amine
SMILESCC1CCCN(c2nc(NCc3ccccc3Cl)c3ccccc3n2)C1
InChIInChI=1S/C21H23ClN4/c1-15-7-6-12-26(14-15)21-24-19-11-5-3-9-17(19)20(25-21)23-13-16-8-2-4-10-18(16)22/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,23,24,25)
InChIKeyJIGIBWYOPPSESP-UHFFFAOYSA-N
MW366.90 g/mol
LogP5.13
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)quinazolin-4-amine

N-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)quinazolin-4-amine (PubChem CID 71690736) has the molecular formula C21H23ClN4 and a molecular weight of 366.90 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)quinazolin-4-amine
PubChem CID71690736
Molecular FormulaC21H23ClN4
Molecular Weight366.90 g/mol
Exact Mass366.16
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)quinazolin-4-amine
SMILESCC1CCCN(c2nc(NCc3ccccc3Cl)c3ccccc3n2)C1
InChIInChI=1S/C21H23ClN4/c1-15-7-6-12-26(14-15)21-24-19-11-5-3-9-17(19)20(25-21)23-13-16-8-2-4-10-18(16)22/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,23,24,25)
InChIKeyJIGIBWYOPPSESP-UHFFFAOYSA-N
XLogP5.13
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.90
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)quinazolin-4-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)quinazolin-4-amine (CID 71690736) is N-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)quinazolin-4-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)quinazolin-4-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)quinazolin-4-amine is CC1CCCN(c2nc(NCc3ccccc3Cl)c3ccccc3n2)C1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)quinazolin-4-amine?
The InChIKey is JIGIBWYOPPSESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4/c1-15-7-6-12-26(14-15)21-24-19-11-5-3-9-17(19)20(25-21)23-13-16-8-2-4-10-18(16)22/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,23,24,25).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)quinazolin-4-amine?
N-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)quinazolin-4-amine has a molecular weight of 366.90 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 71690736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).