3-[methyl-[3-(methylamino)propyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C15H23N3O — CID 103313816

IUPAC3-[methyl-[3-(methylamino)propyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCNCCCN(C)C1CCc2ccccc2NC1=O
InChIInChI=1S/C15H23N3O/c1-16-10-5-11-18(2)14-9-8-12-6-3-4-7-13(12)17-15(14)19/h3-4,6-7,14,16H,5,8-11H2,1-2H3,(H,17,19)
InChIKeyHIBCXVSCGYQHAG-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.48
Rot. Bonds5

About 3-[methyl-[3-(methylamino)propyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-[methyl-[3-(methylamino)propyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313816) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-[methyl-[3-(methylamino)propyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[methyl-[3-(methylamino)propyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313816
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name3-[methyl-[3-(methylamino)propyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCNCCCN(C)C1CCc2ccccc2NC1=O
InChIInChI=1S/C15H23N3O/c1-16-10-5-11-18(2)14-9-8-12-6-3-4-7-13(12)17-15(14)19/h3-4,6-7,14,16H,5,8-11H2,1-2H3,(H,17,19)
InChIKeyHIBCXVSCGYQHAG-UHFFFAOYSA-N
XLogP1.48
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-N-[2-[methyl-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]ethyl]imidazole-4-carboxamide
CID 167780313
ethyl 2-[methyl-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]acetate
CID 103313878
3-[2-[cyclopropyl(methyl)amino]ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313304
2-(2-methylimidazol-1-yl)-N-[2-[methyl-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]ethyl]acetamide
CID 166370408
3-[azetidin-3-yl(ethyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313807
3-[ethyl(piperidin-4-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313777
3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 134066920
2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propylamino]ethanethioamide
CID 103313615
methyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propan-2-ylamino]acetate
CID 103313874
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-(2-butoxyethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313208
3-(5-hydroxypentylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 107317427

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-(methylamino)propyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-[methyl-[3-(methylamino)propyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313816) is 3-[methyl-[3-(methylamino)propyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[methyl-[3-(methylamino)propyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-[methyl-[3-(methylamino)propyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is CNCCCN(C)C1CCc2ccccc2NC1=O.
What is the InChIKey of 3-[methyl-[3-(methylamino)propyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is HIBCXVSCGYQHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-16-10-5-11-18(2)14-9-8-12-6-3-4-7-13(12)17-15(14)19/h3-4,6-7,14,16H,5,8-11H2,1-2H3,(H,17,19).
What are the key properties of 3-[methyl-[3-(methylamino)propyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-[methyl-[3-(methylamino)propyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 261.37 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-(methylamino)propyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).