6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C17H26N2O3 — CID 20531643

IUPAC6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCC(C)NCC(O)COc1cccc2c1CCCC(=O)N2
InChIInChI=1S/C17H26N2O3/c1-3-12(2)18-10-13(20)11-22-16-8-5-7-15-14(16)6-4-9-17(21)19-15/h5,7-8,12-13,18,20H,3-4,6,9-11H2,1-2H3,(H,19,21)
InChIKeyLFZCXXIRWJARGZ-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.09
Rot. Bonds7

About 6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one

6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 20531643) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID20531643
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCC(C)NCC(O)COc1cccc2c1CCCC(=O)N2
InChIInChI=1S/C17H26N2O3/c1-3-12(2)18-10-13(20)11-22-16-8-5-7-15-14(16)6-4-9-17(21)19-15/h5,7-8,12-13,18,20H,3-4,6,9-11H2,1-2H3,(H,19,21)
InChIKeyLFZCXXIRWJARGZ-UHFFFAOYSA-N
XLogP2.09
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Related Compounds

ethane;5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 143124186
5-(2-hydroxypropoxy)-3,4-dihydro-1H-quinolin-2-one
CID 70399576
8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid
CID 24835417
5-[3-(cyclohexylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 3040189
benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 170341081
(2R)-1-[[(2R)-butan-2-yl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 27319633
1-(butan-2-ylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 20517366
(2R)-1-[[(2R)-butan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 40840939
1-(2-bromophenoxy)-3-(butan-2-ylamino)propan-2-ol
CID 4728858
5-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 14750950
1-(butan-2-ylamino)-3-(1H-indol-4-yloxy)propan-2-ol
CID 12790151
6-(2-amino-2-hydroxy-5,6-dimethylheptoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 20531652

Frequently Asked Questions

What is the IUPAC name of 6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 20531643) is 6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one is CCC(C)NCC(O)COc1cccc2c1CCCC(=O)N2.
What is the InChIKey of 6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is LFZCXXIRWJARGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-3-12(2)18-10-13(20)11-22-16-8-5-7-15-14(16)6-4-9-17(21)19-15/h5,7-8,12-13,18,20H,3-4,6,9-11H2,1-2H3,(H,19,21).
What are the key properties of 6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 306.41 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 20531643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).