1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide

C20H30N4O3 — CID 110245544

IUPAC1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide
SMILESCN(C)CC1COc2ccccc2CN1C(=O)CN1CCC(C(N)=O)CC1
InChIInChI=1S/C20H30N4O3/c1-22(2)12-17-14-27-18-6-4-3-5-16(18)11-24(17)19(25)13-23-9-7-15(8-10-23)20(21)26/h3-6,15,17H,7-14H2,1-2H3,(H2,21,26)
InChIKeyJWIXYPPOGIWGGV-UHFFFAOYSA-N
MW374.49 g/mol
LogP0.54
Rot. Bonds5

About 1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide

1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide (PubChem CID 110245544) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide
PubChem CID110245544
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide
SMILESCN(C)CC1COc2ccccc2CN1C(=O)CN1CCC(C(N)=O)CC1
InChIInChI=1S/C20H30N4O3/c1-22(2)12-17-14-27-18-6-4-3-5-16(18)11-24(17)19(25)13-23-9-7-15(8-10-23)20(21)26/h3-6,15,17H,7-14H2,1-2H3,(H2,21,26)
InChIKeyJWIXYPPOGIWGGV-UHFFFAOYSA-N
XLogP0.54
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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
N-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide
CID 92551418
(4aR,6S,8aR)-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
CID 156584086
1-[2-[[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 110235004
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
1-[2-oxo-2-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethyl]piperidine-4-carboxamide
CID 97120709
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134047840
(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
1-[2-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 97128985
1-[2-(N-benzylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 24565100

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide (CID 110245544) is 1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide is CN(C)CC1COc2ccccc2CN1C(=O)CN1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide?
The InChIKey is JWIXYPPOGIWGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-22(2)12-17-14-27-18-6-4-3-5-16(18)11-24(17)19(25)13-23-9-7-15(8-10-23)20(21)26/h3-6,15,17H,7-14H2,1-2H3,(H2,21,26).
What are the key properties of 1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide?
1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide is sourced from PubChem (CID 110245544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).