1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine

C23H34N4O2 — CID 45168543

IUPAC1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine
SMILESCCOc1ccc2nc(N3CCCC(NCC4CCOCC4)CC3)nc(C)c2c1
InChIInChI=1S/C23H34N4O2/c1-3-29-20-6-7-22-21(15-20)17(2)25-23(26-22)27-11-4-5-19(8-12-27)24-16-18-9-13-28-14-10-18/h6-7,15,18-19,24H,3-5,8-14,16H2,1-2H3
InChIKeyZIOFLVZBDPLBBC-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.71
Rot. Bonds6

About 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine

1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine (PubChem CID 45168543) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine.

Molecular Properties

Compound Name1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine
PubChem CID45168543
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine
SMILESCCOc1ccc2nc(N3CCCC(NCC4CCOCC4)CC3)nc(C)c2c1
InChIInChI=1S/C23H34N4O2/c1-3-29-20-6-7-22-21(15-20)17(2)25-23(26-22)27-11-4-5-19(8-12-27)24-16-18-9-13-28-14-10-18/h6-7,15,18-19,24H,3-5,8-14,16H2,1-2H3
InChIKeyZIOFLVZBDPLBBC-UHFFFAOYSA-N
XLogP3.71
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine?
The IUPAC name of 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine (CID 45168543) is 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine.
What is the SMILES notation for 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine?
The canonical SMILES for 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine is CCOc1ccc2nc(N3CCCC(NCC4CCOCC4)CC3)nc(C)c2c1.
What is the InChIKey of 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine?
The InChIKey is ZIOFLVZBDPLBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-3-29-20-6-7-22-21(15-20)17(2)25-23(26-22)27-11-4-5-19(8-12-27)24-16-18-9-13-28-14-10-18/h6-7,15,18-19,24H,3-5,8-14,16H2,1-2H3.
What are the key properties of 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine?
1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine has a molecular weight of 398.55 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine is sourced from PubChem (CID 45168543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).