6-[butyl(methyl)amino]-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methoxyphenyl)quinazolin-4-one

C28H38N4O2 — CID 23631194

IUPAC6-[butyl(methyl)amino]-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methoxyphenyl)quinazolin-4-one
SMILESCCCCN(C)c1ccc2nc(-c3ccccc3OC)n(CC3CCCN(CC)C3)c(=O)c2c1
InChIInChI=1S/C28H38N4O2/c1-5-7-16-30(3)22-14-15-25-24(18-22)28(33)32(20-21-11-10-17-31(6-2)19-21)27(29-25)23-12-8-9-13-26(23)34-4/h8-9,12-15,18,21H,5-7,10-11,16-17,19-20H2,1-4H3
InChIKeyMFHFVHMRADFDJS-UHFFFAOYSA-N
MW462.64 g/mol
LogP5.04
Rot. Bonds9

About 6-[butyl(methyl)amino]-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methoxyphenyl)quinazolin-4-one

6-[butyl(methyl)amino]-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methoxyphenyl)quinazolin-4-one (PubChem CID 23631194) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 6-[butyl(methyl)amino]-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name6-[butyl(methyl)amino]-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methoxyphenyl)quinazolin-4-one
PubChem CID23631194
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name6-[butyl(methyl)amino]-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methoxyphenyl)quinazolin-4-one
SMILESCCCCN(C)c1ccc2nc(-c3ccccc3OC)n(CC3CCCN(CC)C3)c(=O)c2c1
InChIInChI=1S/C28H38N4O2/c1-5-7-16-30(3)22-14-15-25-24(18-22)28(33)32(20-21-11-10-17-31(6-2)19-21)27(29-25)23-12-8-9-13-26(23)34-4/h8-9,12-15,18,21H,5-7,10-11,16-17,19-20H2,1-4H3
InChIKeyMFHFVHMRADFDJS-UHFFFAOYSA-N
XLogP5.04
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[butyl(methyl)amino]-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 6-[butyl(methyl)amino]-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methoxyphenyl)quinazolin-4-one (CID 23631194) is 6-[butyl(methyl)amino]-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 6-[butyl(methyl)amino]-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 6-[butyl(methyl)amino]-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methoxyphenyl)quinazolin-4-one is CCCCN(C)c1ccc2nc(-c3ccccc3OC)n(CC3CCCN(CC)C3)c(=O)c2c1.
What is the InChIKey of 6-[butyl(methyl)amino]-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methoxyphenyl)quinazolin-4-one?
The InChIKey is MFHFVHMRADFDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-5-7-16-30(3)22-14-15-25-24(18-22)28(33)32(20-21-11-10-17-31(6-2)19-21)27(29-25)23-12-8-9-13-26(23)34-4/h8-9,12-15,18,21H,5-7,10-11,16-17,19-20H2,1-4H3.
What are the key properties of 6-[butyl(methyl)amino]-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methoxyphenyl)quinazolin-4-one?
6-[butyl(methyl)amino]-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methoxyphenyl)quinazolin-4-one has a molecular weight of 462.64 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butyl(methyl)amino]-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 23631194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).