N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxyacetamide;hydrochloride

C24H32ClN3O4 — CID 171700221

IUPACN-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxyacetamide;hydrochloride
SMILESCOCC(=O)NC(Cc1ccccc1)C(=O)N1Cc2ccccc2OCC1CN(C)C.Cl
InChIInChI=1S/C24H31N3O4.ClH/c1-26(2)15-20-16-31-22-12-8-7-11-19(22)14-27(20)24(29)21(25-23(28)17-30-3)13-18-9-5-4-6-10-18;/h4-12,20-21H,13-17H2,1-3H3,(H,25,28);1H
InChIKeyOZABVDLRNBSCML-UHFFFAOYSA-N
MW461.99 g/mol
LogP2.13
Rot. Bonds8

About N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxyacetamide;hydrochloride

N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxyacetamide;hydrochloride (PubChem CID 171700221) has the molecular formula C24H32ClN3O4 and a molecular weight of 461.99 g/mol. Its IUPAC name is N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxyacetamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxyacetamide;hydrochloride
PubChem CID171700221
Molecular FormulaC24H32ClN3O4
Molecular Weight461.99 g/mol
Exact Mass461.21
IUPAC NameN-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxyacetamide;hydrochloride
SMILESCOCC(=O)NC(Cc1ccccc1)C(=O)N1Cc2ccccc2OCC1CN(C)C.Cl
InChIInChI=1S/C24H31N3O4.ClH/c1-26(2)15-20-16-31-22-12-8-7-11-19(22)14-27(20)24(29)21(25-23(28)17-30-3)13-18-9-5-4-6-10-18;/h4-12,20-21H,13-17H2,1-3H3,(H,25,28);1H
InChIKeyOZABVDLRNBSCML-UHFFFAOYSA-N
XLogP2.13
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide
CID 92551418
(E)-N-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]but-2-enamide
CID 95854601
N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methylcyclopropane-1-carboxamide
CID 110234957
2-[(2-methoxyacetyl)amino]-3-phenylpropanoic acid
CID 16774532
[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;dihydrochloride
CID 118742107
[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 110234913
tert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155783241
1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 110245544
1-[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-ethylbutan-1-one
CID 92585918
(3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 174555674
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methoxyacetamide
CID 101173549
methyl (3S)-2-[(2S)-2-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 139840383

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxyacetamide;hydrochloride?
The IUPAC name of N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxyacetamide;hydrochloride (CID 171700221) is N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxyacetamide;hydrochloride.
What is the SMILES notation for N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxyacetamide;hydrochloride?
The canonical SMILES for N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxyacetamide;hydrochloride is COCC(=O)NC(Cc1ccccc1)C(=O)N1Cc2ccccc2OCC1CN(C)C.Cl.
What is the InChIKey of N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxyacetamide;hydrochloride?
The InChIKey is OZABVDLRNBSCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4.ClH/c1-26(2)15-20-16-31-22-12-8-7-11-19(22)14-27(20)24(29)21(25-23(28)17-30-3)13-18-9-5-4-6-10-18;/h4-12,20-21H,13-17H2,1-3H3,(H,25,28);1H.
What are the key properties of N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxyacetamide;hydrochloride?
N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxyacetamide;hydrochloride has a molecular weight of 461.99 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxyacetamide;hydrochloride is sourced from PubChem (CID 171700221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).