3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide

C27H29N3O3 — CID 3550394

IUPAC3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide
SMILESCC(C)(C)c1ccc2c(c1)N(Cc1cccc(C(=O)NCCc3ccccn3)c1)C(=O)CO2
InChIInChI=1S/C27H29N3O3/c1-27(2,3)21-10-11-24-23(16-21)30(25(31)18-33-24)17-19-7-6-8-20(15-19)26(32)29-14-12-22-9-4-5-13-28-22/h4-11,13,15-16H,12,14,17-18H2,1-3H3,(H,29,32)
InChIKeyGHNRWLWIFMQEBV-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.28
Rot. Bonds6

About 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide

3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 3550394) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID3550394
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide
SMILESCC(C)(C)c1ccc2c(c1)N(Cc1cccc(C(=O)NCCc3ccccn3)c1)C(=O)CO2
InChIInChI=1S/C27H29N3O3/c1-27(2,3)21-10-11-24-23(16-21)30(25(31)18-33-24)17-19-7-6-8-20(15-19)26(32)29-14-12-22-9-4-5-13-28-22/h4-11,13,15-16H,12,14,17-18H2,1-3H3,(H,29,32)
InChIKeyGHNRWLWIFMQEBV-UHFFFAOYSA-N
XLogP4.28
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutyl)benzamide
CID 4603306
3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 4218925
5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
CID 42788114
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 3471053
N-(furan-2-ylmethyl)-3-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide
CID 4615432
N-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
CID 4626620
4-benzyl-N-(2-methoxyethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023793
3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-cyclopropylbenzamide
CID 3663025
3-(2-aminoethyl)-N-(2-pyridin-2-ylethyl)benzamide
CID 62592960
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 36714452
N-[2-(2,4-dichlorophenyl)ethyl]-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide
CID 5017980
1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-pyridin-2-ylpropyl)urea
CID 118782796

Frequently Asked Questions

What is the IUPAC name of 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide (CID 3550394) is 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide is CC(C)(C)c1ccc2c(c1)N(Cc1cccc(C(=O)NCCc3ccccn3)c1)C(=O)CO2.
What is the InChIKey of 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is GHNRWLWIFMQEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-27(2,3)21-10-11-24-23(16-21)30(25(31)18-33-24)17-19-7-6-8-20(15-19)26(32)29-14-12-22-9-4-5-13-28-22/h4-11,13,15-16H,12,14,17-18H2,1-3H3,(H,29,32).
What are the key properties of 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide?
3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 443.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 3550394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).