4-(azepan-1-yl)-2-(4-tert-butylphenyl)quinazoline

C24H29N3 — CID 23852302

IUPAC4-(azepan-1-yl)-2-(4-tert-butylphenyl)quinazoline
SMILESCC(C)(C)c1ccc(-c2nc(N3CCCCCC3)c3ccccc3n2)cc1
InChIInChI=1S/C24H29N3/c1-24(2,3)19-14-12-18(13-15-19)22-25-21-11-7-6-10-20(21)23(26-22)27-16-8-4-5-9-17-27/h6-7,10-15H,4-5,8-9,16-17H2,1-3H3
InChIKeyGCSIVUGWZOAQEP-UHFFFAOYSA-N
MW359.52 g/mol
LogP5.97
Rot. Bonds2

About 4-(azepan-1-yl)-2-(4-tert-butylphenyl)quinazoline

4-(azepan-1-yl)-2-(4-tert-butylphenyl)quinazoline (PubChem CID 23852302) has the molecular formula C24H29N3 and a molecular weight of 359.52 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-(4-tert-butylphenyl)quinazoline.

Molecular Properties

Compound Name4-(azepan-1-yl)-2-(4-tert-butylphenyl)quinazoline
PubChem CID23852302
Molecular FormulaC24H29N3
Molecular Weight359.52 g/mol
Exact Mass359.24
IUPAC Name4-(azepan-1-yl)-2-(4-tert-butylphenyl)quinazoline
SMILESCC(C)(C)c1ccc(-c2nc(N3CCCCCC3)c3ccccc3n2)cc1
InChIInChI=1S/C24H29N3/c1-24(2,3)19-14-12-18(13-15-19)22-25-21-11-7-6-10-20(21)23(26-22)27-16-8-4-5-9-17-27/h6-7,10-15H,4-5,8-9,16-17H2,1-3H3
InChIKeyGCSIVUGWZOAQEP-UHFFFAOYSA-N
XLogP5.97
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.52
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2-(4-tert-butylphenyl)quinazoline?
The IUPAC name of 4-(azepan-1-yl)-2-(4-tert-butylphenyl)quinazoline (CID 23852302) is 4-(azepan-1-yl)-2-(4-tert-butylphenyl)quinazoline.
What is the SMILES notation for 4-(azepan-1-yl)-2-(4-tert-butylphenyl)quinazoline?
The canonical SMILES for 4-(azepan-1-yl)-2-(4-tert-butylphenyl)quinazoline is CC(C)(C)c1ccc(-c2nc(N3CCCCCC3)c3ccccc3n2)cc1.
What is the InChIKey of 4-(azepan-1-yl)-2-(4-tert-butylphenyl)quinazoline?
The InChIKey is GCSIVUGWZOAQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3/c1-24(2,3)19-14-12-18(13-15-19)22-25-21-11-7-6-10-20(21)23(26-22)27-16-8-4-5-9-17-27/h6-7,10-15H,4-5,8-9,16-17H2,1-3H3.
What are the key properties of 4-(azepan-1-yl)-2-(4-tert-butylphenyl)quinazoline?
4-(azepan-1-yl)-2-(4-tert-butylphenyl)quinazoline has a molecular weight of 359.52 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2-(4-tert-butylphenyl)quinazoline is sourced from PubChem (CID 23852302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).