4-methyl-3-oxo-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,4-benzoxazine-5-carboxamide

C22H25N3O4 — CID 166292593

IUPAC4-methyl-3-oxo-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,4-benzoxazine-5-carboxamide
SMILESCN1C(=O)COc2cccc(C(=O)Nc3cccc(OCCN4CCCC4)c3)c21
InChIInChI=1S/C22H25N3O4/c1-24-20(26)15-29-19-9-5-8-18(21(19)24)22(27)23-16-6-4-7-17(14-16)28-13-12-25-10-2-3-11-25/h4-9,14H,2-3,10-13,15H2,1H3,(H,23,27)
InChIKeyYLEAYUBTESIIAF-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.77
Rot. Bonds6

About 4-methyl-3-oxo-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,4-benzoxazine-5-carboxamide

4-methyl-3-oxo-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,4-benzoxazine-5-carboxamide (PubChem CID 166292593) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-methyl-3-oxo-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,4-benzoxazine-5-carboxamide.

Molecular Properties

Compound Name4-methyl-3-oxo-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,4-benzoxazine-5-carboxamide
PubChem CID166292593
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name4-methyl-3-oxo-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,4-benzoxazine-5-carboxamide
SMILESCN1C(=O)COc2cccc(C(=O)Nc3cccc(OCCN4CCCC4)c3)c21
InChIInChI=1S/C22H25N3O4/c1-24-20(26)15-29-19-9-5-8-18(21(19)24)22(27)23-16-6-4-7-17(14-16)28-13-12-25-10-2-3-11-25/h4-9,14H,2-3,10-13,15H2,1H3,(H,23,27)
InChIKeyYLEAYUBTESIIAF-UHFFFAOYSA-N
XLogP2.77
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dimethyl-N-[3-(2-piperidin-1-ylethoxy)phenyl]-1,3-oxazole-5-carboxamide
CID 75375647
3-methyl-N-[3-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 46969787
N-[3-(2-morpholin-4-ylethoxy)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 95851842
2-(azepan-1-yl)-N-[3-(2-methoxyethoxy)phenyl]acetamide
CID 54814501
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
2-piperidin-1-ylethyl N-(3-propan-2-yloxyphenyl)carbamate
CID 23275932
2-chloro-N-[3-(2-methoxyethoxy)phenyl]benzamide
CID 17169773
1-[3-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea
CID 139434928
7-(4-methylphenyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 143836364
3-(4-methylphenyl)-N-[3-(2-piperidin-1-ylethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide
CID 143836383
1-[3-(2-piperidin-1-ylethoxy)phenyl]-3-[2-(2H-pyrrol-3-yl)phenyl]urea
CID 162142467
3-piperidin-1-ylpropyl N-(3-nonoxyphenyl)carbamate
CID 15937470

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxo-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,4-benzoxazine-5-carboxamide?
The IUPAC name of 4-methyl-3-oxo-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,4-benzoxazine-5-carboxamide (CID 166292593) is 4-methyl-3-oxo-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,4-benzoxazine-5-carboxamide.
What is the SMILES notation for 4-methyl-3-oxo-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,4-benzoxazine-5-carboxamide?
The canonical SMILES for 4-methyl-3-oxo-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,4-benzoxazine-5-carboxamide is CN1C(=O)COc2cccc(C(=O)Nc3cccc(OCCN4CCCC4)c3)c21.
What is the InChIKey of 4-methyl-3-oxo-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,4-benzoxazine-5-carboxamide?
The InChIKey is YLEAYUBTESIIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-24-20(26)15-29-19-9-5-8-18(21(19)24)22(27)23-16-6-4-7-17(14-16)28-13-12-25-10-2-3-11-25/h4-9,14H,2-3,10-13,15H2,1H3,(H,23,27).
What are the key properties of 4-methyl-3-oxo-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,4-benzoxazine-5-carboxamide?
4-methyl-3-oxo-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,4-benzoxazine-5-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxo-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,4-benzoxazine-5-carboxamide is sourced from PubChem (CID 166292593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).