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

C25H29N3O4 — CID 1442238

IUPACN-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCc1ccc(NC(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC4CCCC4)cc32)cc1
InChIInChI=1S/C25H29N3O4/c1-16-8-11-19(12-9-16)26-22(29)15-28-20-14-17(23(30)27-18-6-4-5-7-18)10-13-21(20)32-25(2,3)24(28)31/h8-14,18H,4-7,15H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyYGRSVSUUPVLMSN-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.81
Rot. Bonds5

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

N-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 1442238) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID1442238
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC NameN-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCc1ccc(NC(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC4CCCC4)cc32)cc1
InChIInChI=1S/C25H29N3O4/c1-16-8-11-19(12-9-16)26-22(29)15-28-20-14-17(23(30)27-18-6-4-5-7-18)10-13-21(20)32-25(2,3)24(28)31/h8-14,18H,4-7,15H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyYGRSVSUUPVLMSN-UHFFFAOYSA-N
XLogP3.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide (CID 1442238) is N-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide is Cc1ccc(NC(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC4CCCC4)cc32)cc1.
What is the InChIKey of N-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is YGRSVSUUPVLMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-16-8-11-19(12-9-16)26-22(29)15-28-20-14-17(23(30)27-18-6-4-5-7-18)10-13-21(20)32-25(2,3)24(28)31/h8-14,18H,4-7,15H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of N-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
N-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 1442238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).