N-(cyclopropylmethyl)-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide

C25H28N2O5 — CID 46034724

IUPACN-(cyclopropylmethyl)-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
SMILESCc1ccc(OCC(=O)c2ccc3c(c2)N(C(C)C(=O)NCC2CC2)C(=O)CO3)cc1C
InChIInChI=1S/C25H28N2O5/c1-15-4-8-20(10-16(15)2)31-13-22(28)19-7-9-23-21(11-19)27(24(29)14-32-23)17(3)25(30)26-12-18-5-6-18/h4,7-11,17-18H,5-6,12-14H2,1-3H3,(H,26,30)
InChIKeyOMANYOVXWIAEMT-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.21
Rot. Bonds8

About N-(cyclopropylmethyl)-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide

N-(cyclopropylmethyl)-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide (PubChem CID 46034724) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
PubChem CID46034724
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC NameN-(cyclopropylmethyl)-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
SMILESCc1ccc(OCC(=O)c2ccc3c(c2)N(C(C)C(=O)NCC2CC2)C(=O)CO3)cc1C
InChIInChI=1S/C25H28N2O5/c1-15-4-8-20(10-16(15)2)31-13-22(28)19-7-9-23-21(11-19)27(24(29)14-32-23)17(3)25(30)26-12-18-5-6-18/h4,7-11,17-18H,5-6,12-14H2,1-3H3,(H,26,30)
InChIKeyOMANYOVXWIAEMT-UHFFFAOYSA-N
XLogP3.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide (CID 46034724) is N-(cyclopropylmethyl)-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide is Cc1ccc(OCC(=O)c2ccc3c(c2)N(C(C)C(=O)NCC2CC2)C(=O)CO3)cc1C.
What is the InChIKey of N-(cyclopropylmethyl)-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The InChIKey is OMANYOVXWIAEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-15-4-8-20(10-16(15)2)31-13-22(28)19-7-9-23-21(11-19)27(24(29)14-32-23)17(3)25(30)26-12-18-5-6-18/h4,7-11,17-18H,5-6,12-14H2,1-3H3,(H,26,30).
What are the key properties of N-(cyclopropylmethyl)-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?
N-(cyclopropylmethyl)-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide has a molecular weight of 436.51 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide is sourced from PubChem (CID 46034724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).