4-oxo-N-(oxolan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide

C19H26N2O3 — CID 21108323

IUPAC4-oxo-N-(oxolan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)CCNCC2)NCC1CCCO1
InChIInChI=1S/C19H26N2O3/c22-18(5-6-19(23)21-13-17-2-1-11-24-17)16-4-3-14-7-9-20-10-8-15(14)12-16/h3-4,12,17,20H,1-2,5-11,13H2,(H,21,23)
InChIKeyLWAMIDMYXPVGPO-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.63
Rot. Bonds6

About 4-oxo-N-(oxolan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide

4-oxo-N-(oxolan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide (PubChem CID 21108323) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-oxo-N-(oxolan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide.

Molecular Properties

Compound Name4-oxo-N-(oxolan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
PubChem CID21108323
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name4-oxo-N-(oxolan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)CCNCC2)NCC1CCCO1
InChIInChI=1S/C19H26N2O3/c22-18(5-6-19(23)21-13-17-2-1-11-24-17)16-4-3-14-7-9-20-10-8-15(14)12-16/h3-4,12,17,20H,1-2,5-11,13H2,(H,21,23)
InChIKeyLWAMIDMYXPVGPO-UHFFFAOYSA-N
XLogP1.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 110489055
N-(cyclohexylmethyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
CID 21108451
4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-N-(oxolan-2-ylmethyl)butanamide
CID 110344679
N-cyclohexyl-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108450
4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108350
4-oxo-N-piperidin-4-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;hydrochloride
CID 119390143
4-(2,5-dimethylphenyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 94102322
1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-2-yl)propan-1-one
CID 63953931
4-oxo-N-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)butanamide
CID 78774490
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 38219690
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 42911046
4-oxo-N-(2-piperazin-1-ylethyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 119448949

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(oxolan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide?
The IUPAC name of 4-oxo-N-(oxolan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide (CID 21108323) is 4-oxo-N-(oxolan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide.
What is the SMILES notation for 4-oxo-N-(oxolan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide?
The canonical SMILES for 4-oxo-N-(oxolan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide is O=C(CCC(=O)c1ccc2c(c1)CCNCC2)NCC1CCCO1.
What is the InChIKey of 4-oxo-N-(oxolan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide?
The InChIKey is LWAMIDMYXPVGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c22-18(5-6-19(23)21-13-17-2-1-11-24-17)16-4-3-14-7-9-20-10-8-15(14)12-16/h3-4,12,17,20H,1-2,5-11,13H2,(H,21,23).
What are the key properties of 4-oxo-N-(oxolan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide?
4-oxo-N-(oxolan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide has a molecular weight of 330.43 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(oxolan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide is sourced from PubChem (CID 21108323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).