N-cyclopentyl-4-[2-(2-methoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide

C25H29N3O5 — CID 1442254

IUPACN-cyclopentyl-4-[2-(2-methoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCOc1ccccc1NC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CCCC3)cc21
InChIInChI=1S/C25H29N3O5/c1-25(2)24(31)28(15-22(29)27-18-10-6-7-11-20(18)32-3)19-14-16(12-13-21(19)33-25)23(30)26-17-8-4-5-9-17/h6-7,10-14,17H,4-5,8-9,15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyYUYJTGDDUXFBNF-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.51
Rot. Bonds6

About N-cyclopentyl-4-[2-(2-methoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide

N-cyclopentyl-4-[2-(2-methoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 1442254) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is N-cyclopentyl-4-[2-(2-methoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-4-[2-(2-methoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID1442254
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC NameN-cyclopentyl-4-[2-(2-methoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCOc1ccccc1NC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CCCC3)cc21
InChIInChI=1S/C25H29N3O5/c1-25(2)24(31)28(15-22(29)27-18-10-6-7-11-20(18)32-3)19-14-16(12-13-21(19)33-25)23(30)26-17-8-4-5-9-17/h6-7,10-14,17H,4-5,8-9,15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyYUYJTGDDUXFBNF-UHFFFAOYSA-N
XLogP3.51
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-[2-(2-methoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-cyclopentyl-4-[2-(2-methoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (CID 1442254) is N-cyclopentyl-4-[2-(2-methoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-cyclopentyl-4-[2-(2-methoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-cyclopentyl-4-[2-(2-methoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is COc1ccccc1NC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CCCC3)cc21.
What is the InChIKey of N-cyclopentyl-4-[2-(2-methoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is YUYJTGDDUXFBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-25(2)24(31)28(15-22(29)27-18-10-6-7-11-20(18)32-3)19-14-16(12-13-21(19)33-25)23(30)26-17-8-4-5-9-17/h6-7,10-14,17H,4-5,8-9,15H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of N-cyclopentyl-4-[2-(2-methoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
N-cyclopentyl-4-[2-(2-methoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 451.52 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-[2-(2-methoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 1442254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).