N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

C24H30N2O5 — CID 22513083

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCCOc1ccc(CCNC(=O)CCC(=O)N2CCOc3ccccc32)cc1OCC
InChIInChI=1S/C24H30N2O5/c1-3-29-21-10-9-18(17-22(21)30-4-2)13-14-25-23(27)11-12-24(28)26-15-16-31-20-8-6-5-7-19(20)26/h5-10,17H,3-4,11-16H2,1-2H3,(H,25,27)
InChIKeyIWAHXLMCFTXXAP-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.35
Rot. Bonds10

About N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (PubChem CID 22513083) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
PubChem CID22513083
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCCOc1ccc(CCNC(=O)CCC(=O)N2CCOc3ccccc32)cc1OCC
InChIInChI=1S/C24H30N2O5/c1-3-29-21-10-9-18(17-22(21)30-4-2)13-14-25-23(27)11-12-24(28)26-15-16-31-20-8-6-5-7-19(20)26/h5-10,17H,3-4,11-16H2,1-2H3,(H,25,27)
InChIKeyIWAHXLMCFTXXAP-UHFFFAOYSA-N
XLogP3.35
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide with MolForge

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Related Compounds

Piperazine, 1-(3,4-dimethoxyphenethyl)-4-(o-ethoxyphenyl)-
CID 121102
2-((2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl) amino)-N-(4-fluorophenyl)acetamide (35a)
CID 86766188
N-[2-(4-fluorophenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide
CID 9888694
7-methoxy-1-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-8-pentoxyquinoline-3-carboxamide
CID 11373824
7-Methoxy-2-oxo-8-pentyloxy-1,2-dihydroquinoline-3-carboxylic Acid Phenethylamide
CID 11718456
7-methoxy-2-oxo-N-(2-phenylethyl)-8-propoxy-1H-quinoline-3-carboxamide
CID 23555584
8-butoxy-7-methoxy-2-oxo-N-(2-phenylethyl)-1H-quinoline-3-carboxamide
CID 23555586
N-[2-(2-fluorophenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide
CID 23555590
N-[2-(4-fluorophenyl)ethyl]-7-methoxy-1-methyl-2-oxo-8-pentoxyquinoline-3-carboxamide
CID 23555596
N-[2-(4-fluorophenyl)ethyl]-7-methoxy-2-oxo-8-propoxy-1H-quinoline-3-carboxamide
CID 23555598
W5H9TE2Bny
CID 67528638
2-((2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl) amino)-N-phenylacetamide (HWL-892)
CID 86766187

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (CID 22513083) is N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is CCOc1ccc(CCNC(=O)CCC(=O)N2CCOc3ccccc32)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The InChIKey is IWAHXLMCFTXXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-3-29-21-10-9-18(17-22(21)30-4-2)13-14-25-23(27)11-12-24(28)26-15-16-31-20-8-6-5-7-19(20)26/h5-10,17H,3-4,11-16H2,1-2H3,(H,25,27).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide has a molecular weight of 426.51 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 22513083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).