3-(4-methoxyphenyl)-9-(2-phenylethyl)-3,9-diaza-6-azoniaspiro[5.5]undecane chloride

C23H32ClN3O — CID 53321773

IUPAC3-(4-methoxyphenyl)-9-(2-phenylethyl)-3,9-diaza-6-azoniaspiro[5.5]undecane chloride
SMILESCOc1ccc(N2CC[N+]3(CCN(CCc4ccccc4)CC3)CC2)cc1.[Cl-]
InChIInChI=1S/C23H32N3O.ClH/c1-27-23-9-7-22(8-10-23)25-15-19-26(20-16-25)17-13-24(14-18-26)12-11-21-5-3-2-4-6-21;/h2-10H,11-20H2,1H3;1H/q+1;/p-1
InChIKeyRSYHBUJSXMIXBQ-UHFFFAOYSA-M
MW401.98 g/mol
LogP-0.11
Rot. Bonds5

About 3-(4-methoxyphenyl)-9-(2-phenylethyl)-3,9-diaza-6-azoniaspiro[5.5]undecane chloride

3-(4-methoxyphenyl)-9-(2-phenylethyl)-3,9-diaza-6-azoniaspiro[5.5]undecane chloride (PubChem CID 53321773) has the molecular formula C23H32ClN3O and a molecular weight of 401.98 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-9-(2-phenylethyl)-3,9-diaza-6-azoniaspiro[5.5]undecane chloride.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-9-(2-phenylethyl)-3,9-diaza-6-azoniaspiro[5.5]undecane chloride
PubChem CID53321773
Molecular FormulaC23H32ClN3O
Molecular Weight401.98 g/mol
Exact Mass401.22
IUPAC Name3-(4-methoxyphenyl)-9-(2-phenylethyl)-3,9-diaza-6-azoniaspiro[5.5]undecane chloride
SMILESCOc1ccc(N2CC[N+]3(CCN(CCc4ccccc4)CC3)CC2)cc1.[Cl-]
InChIInChI=1S/C23H32N3O.ClH/c1-27-23-9-7-22(8-10-23)25-15-19-26(20-16-25)17-13-24(14-18-26)12-11-21-5-3-2-4-6-21;/h2-10H,11-20H2,1H3;1H/q+1;/p-1
InChIKeyRSYHBUJSXMIXBQ-UHFFFAOYSA-M
XLogP-0.11
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.98
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-(4-methoxyphenyl)-9-(2-phenylethyl)-3,9-diaza-6-azoniaspiro[5.5]undecane chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[2-(4-methoxyphenyl)ethyl]-8-aza-5-azoniaspiro[4.5]decane bromide
CID 24758718
2-(4-methoxyphenyl)-6-(2-phenylethyl)-2,6-diazaspiro[3.3]heptane
CID 172672745
1-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 15527072
1-(4-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 1449048
7-methoxy-3-(2-phenylethyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 23331334
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846
1-benzylsulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 8694199
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 6470922
N-benzyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 109018803
1-(4-methoxyphenyl)-4-(2-piperidin-1-ylethyl)piperazine
CID 1439447
2-(4-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]ethanesulfonamide
CID 29344525
N-[2-(4-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 35961140

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-9-(2-phenylethyl)-3,9-diaza-6-azoniaspiro[5.5]undecane chloride?
The IUPAC name of 3-(4-methoxyphenyl)-9-(2-phenylethyl)-3,9-diaza-6-azoniaspiro[5.5]undecane chloride (CID 53321773) is 3-(4-methoxyphenyl)-9-(2-phenylethyl)-3,9-diaza-6-azoniaspiro[5.5]undecane chloride.
What is the SMILES notation for 3-(4-methoxyphenyl)-9-(2-phenylethyl)-3,9-diaza-6-azoniaspiro[5.5]undecane chloride?
The canonical SMILES for 3-(4-methoxyphenyl)-9-(2-phenylethyl)-3,9-diaza-6-azoniaspiro[5.5]undecane chloride is COc1ccc(N2CC[N+]3(CCN(CCc4ccccc4)CC3)CC2)cc1.[Cl-].
What is the InChIKey of 3-(4-methoxyphenyl)-9-(2-phenylethyl)-3,9-diaza-6-azoniaspiro[5.5]undecane chloride?
The InChIKey is RSYHBUJSXMIXBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32N3O.ClH/c1-27-23-9-7-22(8-10-23)25-15-19-26(20-16-25)17-13-24(14-18-26)12-11-21-5-3-2-4-6-21;/h2-10H,11-20H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-(4-methoxyphenyl)-9-(2-phenylethyl)-3,9-diaza-6-azoniaspiro[5.5]undecane chloride?
3-(4-methoxyphenyl)-9-(2-phenylethyl)-3,9-diaza-6-azoniaspiro[5.5]undecane chloride has a molecular weight of 401.98 g/mol, XLogP of -0.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-9-(2-phenylethyl)-3,9-diaza-6-azoniaspiro[5.5]undecane chloride is sourced from PubChem (CID 53321773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).