N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-methoxyphenyl)quinazolin-4-amine

C30H34N4O — CID 20963217

IUPACN-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-methoxyphenyl)quinazolin-4-amine
SMILESCOc1ccc(-c2nc(NCCCN3CCC(Cc4ccccc4)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C30H34N4O/c1-35-26-14-12-25(13-15-26)29-32-28-11-6-5-10-27(28)30(33-29)31-18-7-19-34-20-16-24(17-21-34)22-23-8-3-2-4-9-23/h2-6,8-15,24H,7,16-22H2,1H3,(H,31,32,33)
InChIKeyXHHATYMDDUGRCT-UHFFFAOYSA-N
MW466.63 g/mol
LogP6.06
Rot. Bonds9

About N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-methoxyphenyl)quinazolin-4-amine

N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-methoxyphenyl)quinazolin-4-amine (PubChem CID 20963217) has the molecular formula C30H34N4O and a molecular weight of 466.63 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-methoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-methoxyphenyl)quinazolin-4-amine
PubChem CID20963217
Molecular FormulaC30H34N4O
Molecular Weight466.63 g/mol
Exact Mass466.27
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-methoxyphenyl)quinazolin-4-amine
SMILESCOc1ccc(-c2nc(NCCCN3CCC(Cc4ccccc4)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C30H34N4O/c1-35-26-14-12-25(13-15-26)29-32-28-11-6-5-10-27(28)30(33-29)31-18-7-19-34-20-16-24(17-21-34)22-23-8-3-2-4-9-23/h2-6,8-15,24H,7,16-22H2,1H3,(H,31,32,33)
InChIKeyXHHATYMDDUGRCT-UHFFFAOYSA-N
XLogP6.06
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-methoxyphenyl)quinazolin-4-amine?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-methoxyphenyl)quinazolin-4-amine (CID 20963217) is N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-methoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-methoxyphenyl)quinazolin-4-amine?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-methoxyphenyl)quinazolin-4-amine is COc1ccc(-c2nc(NCCCN3CCC(Cc4ccccc4)CC3)c3ccccc3n2)cc1.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-methoxyphenyl)quinazolin-4-amine?
The InChIKey is XHHATYMDDUGRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O/c1-35-26-14-12-25(13-15-26)29-32-28-11-6-5-10-27(28)30(33-29)31-18-7-19-34-20-16-24(17-21-34)22-23-8-3-2-4-9-23/h2-6,8-15,24H,7,16-22H2,1H3,(H,31,32,33).
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-methoxyphenyl)quinazolin-4-amine?
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-methoxyphenyl)quinazolin-4-amine has a molecular weight of 466.63 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(4-methoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 20963217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).