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

C28H40N2O — CID 21108107

IUPAC7-[3-[4-(2-methylphenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1ccccc1C1CCN(CCCOc2ccc3c(c2)CCN(C(C)C)CC3)CC1
InChIInChI=1S/C28H40N2O/c1-22(2)30-18-13-24-9-10-27(21-26(24)14-19-30)31-20-6-15-29-16-11-25(12-17-29)28-8-5-4-7-23(28)3/h4-5,7-10,21-22,25H,6,11-20H2,1-3H3
InChIKeyPLEWTIUVBIMRNF-UHFFFAOYSA-N
MW420.64 g/mol
LogP5.45
Rot. Bonds7

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

7-[3-[4-(2-methylphenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 21108107) has the molecular formula C28H40N2O and a molecular weight of 420.64 g/mol. Its IUPAC name is 7-[3-[4-(2-methylphenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-[3-[4-(2-methylphenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID21108107
Molecular FormulaC28H40N2O
Molecular Weight420.64 g/mol
Exact Mass420.31
IUPAC Name7-[3-[4-(2-methylphenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1ccccc1C1CCN(CCCOc2ccc3c(c2)CCN(C(C)C)CC3)CC1
InChIInChI=1S/C28H40N2O/c1-22(2)30-18-13-24-9-10-27(21-26(24)14-19-30)31-20-6-15-29-16-11-25(12-17-29)28-8-5-4-7-23(28)3/h4-5,7-10,21-22,25H,6,11-20H2,1-3H3
InChIKeyPLEWTIUVBIMRNF-UHFFFAOYSA-N
XLogP5.45
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 55.45
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

7-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
CID 21108122
ethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 142171690
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
[1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperidin-4-yl]-diphenylmethanol
CID 139814217
7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
CID 44536677
3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 10429768
3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 58627735
4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-2,6-dimethylmorpholine
CID 2993602
4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-2,6-dimethylmorpholine;hydrochloride
CID 2993601
7-(2-piperidin-1-ylethoxy)-2-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine
CID 10430411
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
1-[1-(4-fluorophenyl)-2-[4-(3-naphthalen-2-yloxypropyl)piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine
CID 44528908

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(2-methylphenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-[3-[4-(2-methylphenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine (CID 21108107) is 7-[3-[4-(2-methylphenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-[3-[4-(2-methylphenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-[3-[4-(2-methylphenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine is Cc1ccccc1C1CCN(CCCOc2ccc3c(c2)CCN(C(C)C)CC3)CC1.
What is the InChIKey of 7-[3-[4-(2-methylphenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is PLEWTIUVBIMRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O/c1-22(2)30-18-13-24-9-10-27(21-26(24)14-19-30)31-20-6-15-29-16-11-25(12-17-29)28-8-5-4-7-23(28)3/h4-5,7-10,21-22,25H,6,11-20H2,1-3H3.
What are the key properties of 7-[3-[4-(2-methylphenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine?
7-[3-[4-(2-methylphenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 420.64 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(2-methylphenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 21108107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).