N-[1-[4-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

C33H38N4O5 — CID 91011335

IUPACN-[1-[4-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC(=O)Nc1ccccc1-c1ccc(C(CN2CCOCC2)NC(=O)C(C)N2C(=O)COc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C33H38N4O5/c1-21-17-30-31(18-22(21)2)42-20-32(39)37(30)23(3)33(40)35-29(19-36-13-15-41-16-14-36)26-11-9-25(10-12-26)27-7-5-6-8-28(27)34-24(4)38/h5-12,17-18,23,29H,13-16,19-20H2,1-4H3,(H,34,38)(H,35,40)
InChIKeyUPYCIKKVKRZBEA-UHFFFAOYSA-N
MW570.69 g/mol
LogP4.23
Rot. Bonds8

About N-[1-[4-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[1-[4-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 91011335) has the molecular formula C33H38N4O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is N-[1-[4-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[1-[4-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID91011335
Molecular FormulaC33H38N4O5
Molecular Weight570.69 g/mol
Exact Mass570.28
IUPAC NameN-[1-[4-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC(=O)Nc1ccccc1-c1ccc(C(CN2CCOCC2)NC(=O)C(C)N2C(=O)COc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C33H38N4O5/c1-21-17-30-31(18-22(21)2)42-20-32(39)37(30)23(3)33(40)35-29(19-36-13-15-41-16-14-36)26-11-9-25(10-12-26)27-7-5-6-8-28(27)34-24(4)38/h5-12,17-18,23,29H,13-16,19-20H2,1-4H3,(H,34,38)(H,35,40)
InChIKeyUPYCIKKVKRZBEA-UHFFFAOYSA-N
XLogP4.23
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Acetamide,N-[2-[3,4-dihydro-7-[[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-piperidinyl]oxy]methyl]-1(2H)-quinolinyl]ethyl]-
CID 9851682
2-[8-(4-Methyl-piperazin-1-yl)-naphthalen-2-yloxy]-1-(4-o-tolyl-piperazin-1-yl)-ethanone
CID 9955819
2-[8-(4-Methylpiperazin-1-yl)naphthalen-2-yl]oxy-1-(4-naphthalen-1-ylpiperazin-1-yl)ethanone
CID 10672840
6,7-Dimethyl-4-[2-oxo-2-[3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1,4-benzoxazin-3-one
CID 44449079
1-[4-[(2-Methylphenyl)methyl]piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone
CID 71461632
4H-1,4-Benzoxazine-4-acetamide,2,3-dihydro-N-(2-methoxy-5-methylphenyl)-6-methyl-3-oxo-(9CI)
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6-(4-p-Tolyl-piperazin-1-ylmethyl)-4H-benzo[1,4]oxazin-3-one
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7-(4-p-Tolyl-piperazin-1-ylmethyl)-4H-benzo[1,4]oxazin-3-one
CID 9902382
7-[4-(3,4-Dimethyl-phenyl)-piperazin-1-ylmethyl]-4H-benzo[1,4]oxazin-3-one
CID 9946469
6-[4-(3,4-Dimethyl-phenyl)-piperazin-1-ylmethyl]-4H-benzo[1,4]oxazin-3-one
CID 9968343
7-[4-(4-Methoxy-phenyl)-piperidin-1-ylmethyl]-4H-benzo[1,4]oxazin-3-one
CID 10498196
7-(4-p-Tolyl-piperidin-1-ylmethyl)-4H-benzo[1,4]oxazin-3-one
CID 10664621

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[1-[4-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 91011335) is N-[1-[4-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[1-[4-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[1-[4-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is CC(=O)Nc1ccccc1-c1ccc(C(CN2CCOCC2)NC(=O)C(C)N2C(=O)COc3cc(C)c(C)cc32)cc1.
What is the InChIKey of N-[1-[4-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is UPYCIKKVKRZBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O5/c1-21-17-30-31(18-22(21)2)42-20-32(39)37(30)23(3)33(40)35-29(19-36-13-15-41-16-14-36)26-11-9-25(10-12-26)27-7-5-6-8-28(27)34-24(4)38/h5-12,17-18,23,29H,13-16,19-20H2,1-4H3,(H,34,38)(H,35,40).
What are the key properties of N-[1-[4-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[1-[4-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 570.69 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 91011335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).