1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine

C25H32N4O — CID 45237768

IUPAC1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine
SMILESCOc1ccc(CCNC2CCCN(c3nc(C)c4ccc(C)cc4n3)CC2)cc1
InChIInChI=1S/C25H32N4O/c1-18-6-11-23-19(2)27-25(28-24(23)17-18)29-15-4-5-21(13-16-29)26-14-12-20-7-9-22(30-3)10-8-20/h6-11,17,21,26H,4-5,12-16H2,1-3H3
InChIKeyHSSWOFRTTYMBLL-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.45
Rot. Bonds6

About 1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine

1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine (PubChem CID 45237768) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine.

Molecular Properties

Compound Name1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine
PubChem CID45237768
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine
SMILESCOc1ccc(CCNC2CCCN(c3nc(C)c4ccc(C)cc4n3)CC2)cc1
InChIInChI=1S/C25H32N4O/c1-18-6-11-23-19(2)27-25(28-24(23)17-18)29-15-4-5-21(13-16-29)26-14-12-20-7-9-22(30-3)10-8-20/h6-11,17,21,26H,4-5,12-16H2,1-3H3
InChIKeyHSSWOFRTTYMBLL-UHFFFAOYSA-N
XLogP4.45
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine?
The IUPAC name of 1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine (CID 45237768) is 1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine.
What is the SMILES notation for 1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine?
The canonical SMILES for 1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine is COc1ccc(CCNC2CCCN(c3nc(C)c4ccc(C)cc4n3)CC2)cc1.
What is the InChIKey of 1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine?
The InChIKey is HSSWOFRTTYMBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O/c1-18-6-11-23-19(2)27-25(28-24(23)17-18)29-15-4-5-21(13-16-29)26-14-12-20-7-9-22(30-3)10-8-20/h6-11,17,21,26H,4-5,12-16H2,1-3H3.
What are the key properties of 1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine?
1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine has a molecular weight of 404.56 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine is sourced from PubChem (CID 45237768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).