1-[8-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methylpropan-1-one

C29H40N2O3 — CID 21108086

IUPAC1-[8-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methylpropan-1-one
SMILESCOc1ccc(C2CCN(CCCOc3ccc4c(c3)CN(C(=O)C(C)C)CCC4)CC2)cc1
InChIInChI=1S/C29H40N2O3/c1-22(2)29(32)31-16-4-6-23-9-12-28(20-26(23)21-31)34-19-5-15-30-17-13-25(14-18-30)24-7-10-27(33-3)11-8-24/h7-12,20,22,25H,4-6,13-19,21H2,1-3H3
InChIKeyLIGRFGUTYUZFBG-UHFFFAOYSA-N
MW464.65 g/mol
LogP5.27
Rot. Bonds8

About 1-[8-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methylpropan-1-one

1-[8-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methylpropan-1-one (PubChem CID 21108086) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is 1-[8-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[8-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methylpropan-1-one
PubChem CID21108086
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC Name1-[8-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methylpropan-1-one
SMILESCOc1ccc(C2CCN(CCCOc3ccc4c(c3)CN(C(=O)C(C)C)CCC4)CC2)cc1
InChIInChI=1S/C29H40N2O3/c1-22(2)29(32)31-16-4-6-23-9-12-28(20-26(23)21-31)34-19-5-15-30-17-13-25(14-18-30)24-7-10-27(33-3)11-8-24/h7-12,20,22,25H,4-6,13-19,21H2,1-3H3
InChIKeyLIGRFGUTYUZFBG-UHFFFAOYSA-N
XLogP5.27
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
5-[4-(4-methoxyphenyl)piperidin-1-yl]pentanenitrile
CID 71985476
7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
CID 44536677
1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
CID 45260980
tert-butyl 7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59640456
3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-1-amine
CID 94689546
4-[4-(4-methoxyphenyl)piperidin-1-yl]butanehydrazide
CID 54235113
ethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 142171690
(2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 119313373
[1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 67697649
(2R)-2-amino-1-[4-(4-methoxyphenyl)piperidin-1-yl]propan-1-one
CID 119322388
3-[1-[3-(6-methoxynaphthalen-2-yl)oxypropyl]piperidin-4-yl]pyridine
CID 21198085

Frequently Asked Questions

What is the IUPAC name of 1-[8-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methylpropan-1-one?
The IUPAC name of 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) is 1-[8-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[8-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[8-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methylpropan-1-one is COc1ccc(C2CCN(CCCOc3ccc4c(c3)CN(C(=O)C(C)C)CCC4)CC2)cc1.
What is the InChIKey of 1-[8-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methylpropan-1-one?
The InChIKey is LIGRFGUTYUZFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-22(2)29(32)31-16-4-6-23-9-12-28(20-26(23)21-31)34-19-5-15-30-17-13-25(14-18-30)24-7-10-27(33-3)11-8-24/h7-12,20,22,25H,4-6,13-19,21H2,1-3H3.
What are the key properties of 1-[8-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methylpropan-1-one?
1-[8-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methylpropan-1-one has a molecular weight of 464.65 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propoxy]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 21108086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).