5-(4-propan-2-ylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine

C17H27N3 — CID 103983221

IUPAC5-(4-propan-2-ylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCC(C)N1CCN(C2CCNCc3ccccc32)CC1
InChIInChI=1S/C17H27N3/c1-14(2)19-9-11-20(12-10-19)17-7-8-18-13-15-5-3-4-6-16(15)17/h3-6,14,17-18H,7-13H2,1-2H3
InChIKeyYOCBXRPGUDRMNR-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.25
Rot. Bonds2

About 5-(4-propan-2-ylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine

5-(4-propan-2-ylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine (PubChem CID 103983221) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 5-(4-propan-2-ylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name5-(4-propan-2-ylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
PubChem CID103983221
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name5-(4-propan-2-ylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCC(C)N1CCN(C2CCNCc3ccccc32)CC1
InChIInChI=1S/C17H27N3/c1-14(2)19-9-11-20(12-10-19)17-7-8-18-13-15-5-3-4-6-16(15)17/h3-6,14,17-18H,7-13H2,1-2H3
InChIKeyYOCBXRPGUDRMNR-UHFFFAOYSA-N
XLogP2.25
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-propan-2-ylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 63940134
5-(4-benzylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 113361696
1-[4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)-1,4-diazepan-1-yl]ethanone
CID 103983370
[1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)piperidin-4-yl]methanol
CID 103983164
N-methyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)piperidine-4-carboxamide
CID 103983216
5-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 103983111
N,N-diethyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)pyrrolidin-3-amine
CID 103983445
4-[4-(2-methylpropyl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline
CID 63938599
1-[(1S)-2,3-dihydro-1H-inden-1-yl]piperazine
CID 30634298
3,3-dimethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)morpholine
CID 103983272
4-(4-methyl-1,4-diazepan-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 63938382
5-[(dimethylamino)methyl]-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)pyrrolidin-3-ol
CID 103983507

Frequently Asked Questions

What is the IUPAC name of 5-(4-propan-2-ylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine?
The IUPAC name of 5-(4-propan-2-ylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine (CID 103983221) is 5-(4-propan-2-ylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for 5-(4-propan-2-ylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine?
The canonical SMILES for 5-(4-propan-2-ylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine is CC(C)N1CCN(C2CCNCc3ccccc32)CC1.
What is the InChIKey of 5-(4-propan-2-ylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine?
The InChIKey is YOCBXRPGUDRMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-14(2)19-9-11-20(12-10-19)17-7-8-18-13-15-5-3-4-6-16(15)17/h3-6,14,17-18H,7-13H2,1-2H3.
What are the key properties of 5-(4-propan-2-ylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine?
5-(4-propan-2-ylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine has a molecular weight of 273.42 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-propan-2-ylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 103983221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).