N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-tert-butylphenyl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide;molecular hydrogen

C55H70N4O6 — CID 142253752

IUPACN-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-tert-butylphenyl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide;molecular hydrogen
SMILESCC(=O)N1CCOc2cc(NC(=O)CCc3ccc(C(C)(C)C)cc3)ccc21.CC(C)(C)c1ccc(C(CC(=O)Nc2ccc3c(c2)OCCO3)c2cccc(CN3CCCC3)c2)cc1.[H][H].[H][H]
InChIInChI=1S/C32H38N2O3.C23H28N2O3.2H2/c1-32(2,3)26-11-9-24(10-12-26)28(25-8-6-7-23(19-25)22-34-15-4-5-16-34)21-31(35)33-27-13-14-29-30(20-27)37-18-17-36-29;1-16(26)25-13-14-28-21-15-19(10-11-20(21)25)24-22(27)12-7-17-5-8-18(9-6-17)23(2,3)4;;/h6-14,19-20,28H,4-5,15-18,21-22H2,1-3H3,(H,33,35);5-6,8-11,15H,7,12-14H2,1-4H3,(H,24,27);2*1H
InChIKeyMQVPAJQBQSLZOA-UHFFFAOYSA-N
MW883.19 g/mol
LogP11.30
Rot. Bonds11

About N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-tert-butylphenyl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide;molecular hydrogen

N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-tert-butylphenyl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide;molecular hydrogen (PubChem CID 142253752) has the molecular formula C55H70N4O6 and a molecular weight of 883.19 g/mol. Its IUPAC name is N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-tert-butylphenyl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide;molecular hydrogen.

Molecular Properties

Compound NameN-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-tert-butylphenyl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide;molecular hydrogen
PubChem CID142253752
Molecular FormulaC55H70N4O6
Molecular Weight883.19 g/mol
Exact Mass882.53
IUPAC NameN-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-tert-butylphenyl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide;molecular hydrogen
SMILESCC(=O)N1CCOc2cc(NC(=O)CCc3ccc(C(C)(C)C)cc3)ccc21.CC(C)(C)c1ccc(C(CC(=O)Nc2ccc3c(c2)OCCO3)c2cccc(CN3CCCC3)c2)cc1.[H][H].[H][H]
InChIInChI=1S/C32H38N2O3.C23H28N2O3.2H2/c1-32(2,3)26-11-9-24(10-12-26)28(25-8-6-7-23(19-25)22-34-15-4-5-16-34)21-31(35)33-27-13-14-29-30(20-27)37-18-17-36-29;1-16(26)25-13-14-28-21-15-19(10-11-20(21)25)24-22(27)12-7-17-5-8-18(9-6-17)23(2,3)4;;/h6-14,19-20,28H,4-5,15-18,21-22H2,1-3H3,(H,33,35);5-6,8-11,15H,7,12-14H2,1-4H3,(H,24,27);2*1H
InChIKeyMQVPAJQBQSLZOA-UHFFFAOYSA-N
XLogP11.30
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.19
LogP ≤ 511.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-tert-butylphenyl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide;molecular hydrogen with MolForge

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Related Compounds

N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-phenylpropanamide
CID 110639899
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-ethylphenyl)propanamide
CID 110639944
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)propanamide
CID 51276703
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-phenoxyacetamide
CID 110639900
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxyphenyl)propanamide
CID 71192997
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-propan-2-ylbenzamide
CID 110639879
N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide
CID 110412876
N-(1-acetyl-2,3-dihydroindol-5-yl)-3-phenylpropanamide
CID 42424044
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-propan-2-ylurea
CID 110747560
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2573432
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylbutanamide
CID 2948413

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-tert-butylphenyl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide;molecular hydrogen?
The IUPAC name of N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-tert-butylphenyl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide;molecular hydrogen (CID 142253752) is N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-tert-butylphenyl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide;molecular hydrogen.
What is the SMILES notation for N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-tert-butylphenyl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide;molecular hydrogen?
The canonical SMILES for N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-tert-butylphenyl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide;molecular hydrogen is CC(=O)N1CCOc2cc(NC(=O)CCc3ccc(C(C)(C)C)cc3)ccc21.CC(C)(C)c1ccc(C(CC(=O)Nc2ccc3c(c2)OCCO3)c2cccc(CN3CCCC3)c2)cc1.[H][H].[H][H].
What is the InChIKey of N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-tert-butylphenyl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide;molecular hydrogen?
The InChIKey is MQVPAJQBQSLZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O3.C23H28N2O3.2H2/c1-32(2,3)26-11-9-24(10-12-26)28(25-8-6-7-23(19-25)22-34-15-4-5-16-34)21-31(35)33-27-13-14-29-30(20-27)37-18-17-36-29;1-16(26)25-13-14-28-21-15-19(10-11-20(21)25)24-22(27)12-7-17-5-8-18(9-6-17)23(2,3)4;;/h6-14,19-20,28H,4-5,15-18,21-22H2,1-3H3,(H,33,35);5-6,8-11,15H,7,12-14H2,1-4H3,(H,24,27);2*1H.
What are the key properties of N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-tert-butylphenyl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide;molecular hydrogen?
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-tert-butylphenyl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide;molecular hydrogen has a molecular weight of 883.19 g/mol, XLogP of 11.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-tert-butylphenyl)propanamide;3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide;molecular hydrogen is sourced from PubChem (CID 142253752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).