3-[azetidin-3-yl(ethyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C15H21N3O — CID 103313807

IUPAC3-[azetidin-3-yl(ethyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCN(C1CNC1)C1CCc2ccccc2NC1=O
InChIInChI=1S/C15H21N3O/c1-2-18(12-9-16-10-12)14-8-7-11-5-3-4-6-13(11)17-15(14)19/h3-6,12,14,16H,2,7-10H2,1H3,(H,17,19)
InChIKeyBVOCJNXEECTIKX-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.23
Rot. Bonds3

About 3-[azetidin-3-yl(ethyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-[azetidin-3-yl(ethyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313807) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[azetidin-3-yl(ethyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[azetidin-3-yl(ethyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313807
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-[azetidin-3-yl(ethyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCN(C1CNC1)C1CCc2ccccc2NC1=O
InChIInChI=1S/C15H21N3O/c1-2-18(12-9-16-10-12)14-8-7-11-5-3-4-6-13(11)17-15(14)19/h3-6,12,14,16H,2,7-10H2,1H3,(H,17,19)
InChIKeyBVOCJNXEECTIKX-UHFFFAOYSA-N
XLogP1.23
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl(piperidin-4-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313777
ethyl 2-[methyl-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]acetate
CID 103313878
3-[methyl-[3-(methylamino)propyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313816
2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propylamino]ethanethioamide
CID 103313615
cis-(1R,3S)-2,2-dimethyl-3-[methyl-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 100901406
3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 137252351
methyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propan-2-ylamino]acetate
CID 103313874
3-(azetidin-3-ylmethylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103314607
1-ethyl-N-[2-[methyl-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]ethyl]imidazole-4-carboxamide
CID 167780313
3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312971
3-[2-[cyclopropyl(methyl)amino]ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313304
ethyl 2-amino-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetate
CID 70123988

Frequently Asked Questions

What is the IUPAC name of 3-[azetidin-3-yl(ethyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-[azetidin-3-yl(ethyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313807) is 3-[azetidin-3-yl(ethyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[azetidin-3-yl(ethyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-[azetidin-3-yl(ethyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is CCN(C1CNC1)C1CCc2ccccc2NC1=O.
What is the InChIKey of 3-[azetidin-3-yl(ethyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is BVOCJNXEECTIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-2-18(12-9-16-10-12)14-8-7-11-5-3-4-6-13(11)17-15(14)19/h3-6,12,14,16H,2,7-10H2,1H3,(H,17,19).
What are the key properties of 3-[azetidin-3-yl(ethyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-[azetidin-3-yl(ethyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 259.35 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azetidin-3-yl(ethyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).