3-cyclopentyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine

C22H27NO — CID 10426237

IUPAC3-cyclopentyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1ccc(COc2ccc3c(c2)CCN(C2CCCC2)CC3)cc1
InChIInChI=1S/C22H27NO/c1-2-6-18(7-3-1)17-24-22-11-10-19-12-14-23(15-13-20(19)16-22)21-8-4-5-9-21/h1-3,6-7,10-11,16,21H,4-5,8-9,12-15,17H2
InChIKeyIWPSIGJPCATAFI-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.61
Rot. Bonds4

About 3-cyclopentyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine

3-cyclopentyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 10426237) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 3-cyclopentyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-cyclopentyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID10426237
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name3-cyclopentyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1ccc(COc2ccc3c(c2)CCN(C2CCCC2)CC3)cc1
InChIInChI=1S/C22H27NO/c1-2-6-18(7-3-1)17-24-22-11-10-19-12-14-23(15-13-20(19)16-22)21-8-4-5-9-21/h1-3,6-7,10-11,16,21H,4-5,8-9,12-15,17H2
InChIKeyIWPSIGJPCATAFI-UHFFFAOYSA-N
XLogP4.61
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine
CID 9841596
Sch-12679
CID 5024
3-(Cyclopropylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 9798145
3-Ethyl-7-(3-piperidin-1-yl-propoxy)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 9973087
2-isopropyl-7-(3-(piperidin-1-yl)propoxy)-2,3,4,5-tetrahydro-1H-benzo[c]azepine
CID 9973932
3-(cyclohexylmethyl)-7-(3-(piperidin-1-yl)propoxy)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 10000114
3-(Cyclopropylmethyl)-7-(2-piperidin-1-ylethoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 10065106
7-(benzyloxy)-3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 10244716
2-Benzyl-7-(3-piperidin-1-yl-propoxy)-2,3,4,5-tetrahydro-1H-benzo[c] azepine
CID 10339638
2-Ethyl-7-(3-piperidin-1-yl-propoxy)-2,3,4,5-tetrahydro-1H-benzo[c]azepine
CID 10381075
3-isopropyl-7-(3-(piperidin-1-yl)propoxy)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 10382001
3-cyclobutyl-7-(piperidin-4-yloxy)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 68506105

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-cyclopentyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine (CID 10426237) is 3-cyclopentyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-cyclopentyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-cyclopentyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine is c1ccc(COc2ccc3c(c2)CCN(C2CCCC2)CC3)cc1.
What is the InChIKey of 3-cyclopentyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is IWPSIGJPCATAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-2-6-18(7-3-1)17-24-22-11-10-19-12-14-23(15-13-20(19)16-22)21-8-4-5-9-21/h1-3,6-7,10-11,16,21H,4-5,8-9,12-15,17H2.
What are the key properties of 3-cyclopentyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
3-cyclopentyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 321.46 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 10426237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).