7-bicyclo[4.1.0]heptanyl-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]methanone;hydrochloride

C22H33ClN2O3 — CID 171667448

IUPAC7-bicyclo[4.1.0]heptanyl-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]methanone;hydrochloride
SMILESCOc1ccccc1OCCCN1CCN(C(=O)C2C3CCCCC32)CC1.Cl
InChIInChI=1S/C22H32N2O3.ClH/c1-26-19-9-4-5-10-20(19)27-16-6-11-23-12-14-24(15-13-23)22(25)21-17-7-2-3-8-18(17)21;/h4-5,9-10,17-18,21H,2-3,6-8,11-16H2,1H3;1H
InChIKeyQCGZXLFHNPDHEY-UHFFFAOYSA-N
MW408.97 g/mol
LogP3.47
Rot. Bonds7

About 7-bicyclo[4.1.0]heptanyl-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]methanone;hydrochloride

7-bicyclo[4.1.0]heptanyl-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]methanone;hydrochloride (PubChem CID 171667448) has the molecular formula C22H33ClN2O3 and a molecular weight of 408.97 g/mol. Its IUPAC name is 7-bicyclo[4.1.0]heptanyl-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name7-bicyclo[4.1.0]heptanyl-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]methanone;hydrochloride
PubChem CID171667448
Molecular FormulaC22H33ClN2O3
Molecular Weight408.97 g/mol
Exact Mass408.22
IUPAC Name7-bicyclo[4.1.0]heptanyl-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]methanone;hydrochloride
SMILESCOc1ccccc1OCCCN1CCN(C(=O)C2C3CCCCC32)CC1.Cl
InChIInChI=1S/C22H32N2O3.ClH/c1-26-19-9-4-5-10-20(19)27-16-6-11-23-12-14-24(15-13-23)22(25)21-17-7-2-3-8-18(17)21;/h4-5,9-10,17-18,21H,2-3,6-8,11-16H2,1H3;1H
InChIKeyQCGZXLFHNPDHEY-UHFFFAOYSA-N
XLogP3.47
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-bicyclo[4.1.0]heptanyl-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

1-[3-(2-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224104
cyclobutyl-[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110410080
2-[1-[2-(2-methoxyphenoxy)ethyl]azepan-4-yl]acetic acid;hydrochloride
CID 120953603
cyclopentyl-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398973
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 124809448
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-(2-methylphenoxy)butanamide
CID 86944948
(4R)-4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol
CID 95707159
1-[2-[3-(2-methoxyphenoxy)propoxy]ethyl]piperazine
CID 82353822
tert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid
CID 67854468
2-(2-methoxyphenoxy)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
CID 113073699
1-[2-(2-methoxyphenoxy)ethyl]piperidin-3-amine;hydrochloride
CID 119910302

Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.1.0]heptanyl-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of 7-bicyclo[4.1.0]heptanyl-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]methanone;hydrochloride (CID 171667448) is 7-bicyclo[4.1.0]heptanyl-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for 7-bicyclo[4.1.0]heptanyl-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for 7-bicyclo[4.1.0]heptanyl-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]methanone;hydrochloride is COc1ccccc1OCCCN1CCN(C(=O)C2C3CCCCC32)CC1.Cl.
What is the InChIKey of 7-bicyclo[4.1.0]heptanyl-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]methanone;hydrochloride?
The InChIKey is QCGZXLFHNPDHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3.ClH/c1-26-19-9-4-5-10-20(19)27-16-6-11-23-12-14-24(15-13-23)22(25)21-17-7-2-3-8-18(17)21;/h4-5,9-10,17-18,21H,2-3,6-8,11-16H2,1H3;1H.
What are the key properties of 7-bicyclo[4.1.0]heptanyl-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]methanone;hydrochloride?
7-bicyclo[4.1.0]heptanyl-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]methanone;hydrochloride has a molecular weight of 408.97 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.1.0]heptanyl-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 171667448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).