7-piperazin-1-yl-2,3,4,5-tetrahydro-1H-1-benzazepine

C14H21N3 — CID 83853200

IUPAC7-piperazin-1-yl-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESc1cc2c(cc1N1CCNCC1)CCCCN2
InChIInChI=1S/C14H21N3/c1-2-6-16-14-5-4-13(11-12(14)3-1)17-9-7-15-8-10-17/h4-5,11,15-16H,1-3,6-10H2
InChIKeyXQYXFPUFMSUHJN-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.84
Rot. Bonds1

About 7-piperazin-1-yl-2,3,4,5-tetrahydro-1H-1-benzazepine

7-piperazin-1-yl-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 83853200) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 7-piperazin-1-yl-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name7-piperazin-1-yl-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID83853200
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name7-piperazin-1-yl-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESc1cc2c(cc1N1CCNCC1)CCCCN2
InChIInChI=1S/C14H21N3/c1-2-6-16-14-5-4-13(11-12(14)3-1)17-9-7-15-8-10-17/h4-5,11,15-16H,1-3,6-10H2
InChIKeyXQYXFPUFMSUHJN-UHFFFAOYSA-N
XLogP1.84
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-(azepan-1-yl)-1,2,3,4-tetrahydroquinoline
CID 39247840
8-piperazin-1-yl-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 83853292
7-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinoline;dihydrochloride
CID 52983751
1-(3,4-dihydro-2H-chromen-6-yl)piperazine
CID 15485010
2-(1,2,3,4-tetrahydroquinolin-6-yl)-7-oxa-2-azaspiro[3.5]nonane
CID 79677672
6-piperazin-1-yl-2,3-dihydroisoindol-1-one
CID 130366423
6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1,2,3,4-tetrahydroquinoline
CID 81214611
N,N,4-trimethyl-1-(1,2,3,4-tetrahydroquinolin-6-yl)pyrrolidin-3-amine
CID 81463756
3-(1,2,3,4-tetrahydroquinolin-6-yl)-1,3-oxazinan-2-one
CID 62635265
6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydroquinoline
CID 28776156
6-[(2S)-2-ethylpiperidin-1-yl]-1,2,3,4-tetrahydroquinoline
CID 97030516
6-methyl-1-(1,2,3,4-tetrahydroquinolin-6-yl)-3,4-dihydro-2H-quinoline
CID 81217990

Frequently Asked Questions

What is the IUPAC name of 7-piperazin-1-yl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 7-piperazin-1-yl-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 83853200) is 7-piperazin-1-yl-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 7-piperazin-1-yl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 7-piperazin-1-yl-2,3,4,5-tetrahydro-1H-1-benzazepine is c1cc2c(cc1N1CCNCC1)CCCCN2.
What is the InChIKey of 7-piperazin-1-yl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is XQYXFPUFMSUHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-2-6-16-14-5-4-13(11-12(14)3-1)17-9-7-15-8-10-17/h4-5,11,15-16H,1-3,6-10H2.
What are the key properties of 7-piperazin-1-yl-2,3,4,5-tetrahydro-1H-1-benzazepine?
7-piperazin-1-yl-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 231.34 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-piperazin-1-yl-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 83853200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).