7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride

C24H32Cl2N2O — CID 44536677

IUPAC7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
SMILESCl.Clc1ccc(C2CCN(CCCOc3ccc4c(c3)CCNCC4)CC2)cc1
InChIInChI=1S/C24H31ClN2O.ClH/c25-23-5-2-19(3-6-23)21-10-15-27(16-11-21)14-1-17-28-24-7-4-20-8-12-26-13-9-22(20)18-24;/h2-7,18,21,26H,1,8-17H2;1H
InChIKeyGYNJEDUVXRASKG-UHFFFAOYSA-N
MW435.44 g/mol
LogP5.10
Rot. Bonds6

About 7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride

7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride (PubChem CID 44536677) has the molecular formula C24H32Cl2N2O and a molecular weight of 435.44 g/mol. Its IUPAC name is 7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride.

Molecular Properties

Compound Name7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
PubChem CID44536677
Molecular FormulaC24H32Cl2N2O
Molecular Weight435.44 g/mol
Exact Mass434.19
IUPAC Name7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
SMILESCl.Clc1ccc(C2CCN(CCCOc3ccc4c(c3)CCNCC4)CC2)cc1
InChIInChI=1S/C24H31ClN2O.ClH/c25-23-5-2-19(3-6-23)21-10-15-27(16-11-21)14-1-17-28-24-7-4-20-8-12-26-13-9-22(20)18-24;/h2-7,18,21,26H,1,8-17H2;1H
InChIKeyGYNJEDUVXRASKG-UHFFFAOYSA-N
XLogP5.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-chlorophenoxy)propyl]-4-phenylpiperidine;hydrochloride
CID 139776325
6-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one
CID 13064804
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
3-[4-(4-chlorophenyl)piperidin-1-yl]propan-1-amine
CID 82131800
1-[1-[3-(4-chlorophenoxy)propyl]azetidin-3-yl]piperazine
CID 66196373
4-(4-butoxyphenyl)-1-propylpiperidine
CID 57387305
4-(4-chlorophenyl)-1-pentylpiperidine
CID 66635369
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
8-(3-aminopropoxy)-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one
CID 135372994
1-[3-(4-chlorophenoxy)propyl]-4-ethylpiperidine
CID 159435771
7-ethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine;dihydrochloride
CID 159371166
7-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
CID 21108122

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The IUPAC name of 7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride (CID 44536677) is 7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride.
What is the SMILES notation for 7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The canonical SMILES for 7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride is Cl.Clc1ccc(C2CCN(CCCOc3ccc4c(c3)CCNCC4)CC2)cc1.
What is the InChIKey of 7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The InChIKey is GYNJEDUVXRASKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O.ClH/c25-23-5-2-19(3-6-23)21-10-15-27(16-11-21)14-1-17-28-24-7-4-20-8-12-26-13-9-22(20)18-24;/h2-7,18,21,26H,1,8-17H2;1H.
What are the key properties of 7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride has a molecular weight of 435.44 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride is sourced from PubChem (CID 44536677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).