2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

C24H32N2O4 — CID 42405882

IUPAC2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCCCC[C@@H]1CN(CC(=O)NCc2ccc(OC)c(OC)c2)Cc2ccccc2O1
InChIInChI=1S/C24H32N2O4/c1-4-5-9-20-16-26(15-19-8-6-7-10-21(19)30-20)17-24(27)25-14-18-11-12-22(28-2)23(13-18)29-3/h6-8,10-13,20H,4-5,9,14-17H2,1-3H3,(H,25,27)/t20-/m1/s1
InChIKeyLUJCHIFEAZCCPV-HXUWFJFHSA-N
MW412.53 g/mol
LogP3.77
Rot. Bonds9

About 2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 42405882) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID42405882
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCCCC[C@@H]1CN(CC(=O)NCc2ccc(OC)c(OC)c2)Cc2ccccc2O1
InChIInChI=1S/C24H32N2O4/c1-4-5-9-20-16-26(15-19-8-6-7-10-21(19)30-20)17-24(27)25-14-18-11-12-22(28-2)23(13-18)29-3/h6-8,10-13,20H,4-5,9,14-17H2,1-3H3,(H,25,27)/t20-/m1/s1
InChIKeyLUJCHIFEAZCCPV-HXUWFJFHSA-N
XLogP3.77
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 42168328
N-[(3,4-dimethoxyphenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 17407308
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-propylpiperazin-1-yl)acetamide
CID 4788921
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide
CID 45209724
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-1-methoxybutan-2-yl]propanamide
CID 42439749
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide
CID 42248010
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 42372483
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111202607
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
CID 45204878
N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 42360133
2-(2,3-dihydroindol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 8704444
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 18083473

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 42405882) is 2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is CCCC[C@@H]1CN(CC(=O)NCc2ccc(OC)c(OC)c2)Cc2ccccc2O1.
What is the InChIKey of 2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is LUJCHIFEAZCCPV-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-4-5-9-20-16-26(15-19-8-6-7-10-21(19)30-20)17-24(27)25-14-18-11-12-22(28-2)23(13-18)29-3/h6-8,10-13,20H,4-5,9,14-17H2,1-3H3,(H,25,27)/t20-/m1/s1.
What are the key properties of 2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 412.53 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 42405882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).