2-methyl-1-[7-[3-[4-(4-methylphenyl)piperidin-1-yl]propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one

C29H40N2O2 — CID 21108106

IUPAC2-methyl-1-[7-[3-[4-(4-methylphenyl)piperidin-1-yl]propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one
SMILESCc1ccc(C2CCN(CCCOc3ccc4c(c3)CCN(C(=O)C(C)C)CC4)CC2)cc1
InChIInChI=1S/C29H40N2O2/c1-22(2)29(32)31-18-13-25-9-10-28(21-27(25)14-19-31)33-20-4-15-30-16-11-26(12-17-30)24-7-5-23(3)6-8-24/h5-10,21-22,26H,4,11-20H2,1-3H3
InChIKeyOUXIVFUIHLGDOJ-UHFFFAOYSA-N
MW448.65 g/mol
LogP5.23
Rot. Bonds7

About 2-methyl-1-[7-[3-[4-(4-methylphenyl)piperidin-1-yl]propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one

2-methyl-1-[7-[3-[4-(4-methylphenyl)piperidin-1-yl]propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one (PubChem CID 21108106) has the molecular formula C29H40N2O2 and a molecular weight of 448.65 g/mol. Its IUPAC name is 2-methyl-1-[7-[3-[4-(4-methylphenyl)piperidin-1-yl]propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[7-[3-[4-(4-methylphenyl)piperidin-1-yl]propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one
PubChem CID21108106
Molecular FormulaC29H40N2O2
Molecular Weight448.65 g/mol
Exact Mass448.31
IUPAC Name2-methyl-1-[7-[3-[4-(4-methylphenyl)piperidin-1-yl]propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one
SMILESCc1ccc(C2CCN(CCCOc3ccc4c(c3)CCN(C(=O)C(C)C)CC4)CC2)cc1
InChIInChI=1S/C29H40N2O2/c1-22(2)29(32)31-18-13-25-9-10-28(21-27(25)14-19-31)33-20-4-15-30-16-11-26(12-17-30)24-7-5-23(3)6-8-24/h5-10,21-22,26H,4,11-20H2,1-3H3
InChIKeyOUXIVFUIHLGDOJ-UHFFFAOYSA-N
XLogP5.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[8-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methylpropan-1-one
CID 21108086
7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
CID 44536677
7-[3-[4-(2-methylphenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
CID 21108107
7-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
CID 21108122
[7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 10344137
1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperidin-1-yl]butan-1-one
CID 21108056
(5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 59640618
[1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 67697649
1-[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-propylpentan-1-one
CID 71124367
4-(4-butoxyphenyl)-1-propylpiperidine
CID 57387305
(2S)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 94596120
[4-[4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperazin-1-yl]phenyl] acetate
CID 20532689

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[7-[3-[4-(4-methylphenyl)piperidin-1-yl]propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[7-[3-[4-(4-methylphenyl)piperidin-1-yl]propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one (CID 21108106) is 2-methyl-1-[7-[3-[4-(4-methylphenyl)piperidin-1-yl]propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[7-[3-[4-(4-methylphenyl)piperidin-1-yl]propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[7-[3-[4-(4-methylphenyl)piperidin-1-yl]propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one is Cc1ccc(C2CCN(CCCOc3ccc4c(c3)CCN(C(=O)C(C)C)CC4)CC2)cc1.
What is the InChIKey of 2-methyl-1-[7-[3-[4-(4-methylphenyl)piperidin-1-yl]propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one?
The InChIKey is OUXIVFUIHLGDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O2/c1-22(2)29(32)31-18-13-25-9-10-28(21-27(25)14-19-31)33-20-4-15-30-16-11-26(12-17-30)24-7-5-23(3)6-8-24/h5-10,21-22,26H,4,11-20H2,1-3H3.
What are the key properties of 2-methyl-1-[7-[3-[4-(4-methylphenyl)piperidin-1-yl]propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one?
2-methyl-1-[7-[3-[4-(4-methylphenyl)piperidin-1-yl]propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one has a molecular weight of 448.65 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[7-[3-[4-(4-methylphenyl)piperidin-1-yl]propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one is sourced from PubChem (CID 21108106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).