1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine

C21H37N5O — CID 111606643

IUPAC1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCN(C)CC1c1ccccc1)NCC(C)(C)OC
InChIInChI=1S/C21H37N5O/c1-21(2,27-5)17-24-20(22-3)23-12-9-13-26-15-14-25(4)16-19(26)18-10-7-6-8-11-18/h6-8,10-11,19H,9,12-17H2,1-5H3,(H2,22,23,24)
InChIKeyBQAQMDXDNOUDPK-UHFFFAOYSA-N
MW375.56 g/mol
LogP1.96
Rot. Bonds8

About 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine

1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine (PubChem CID 111606643) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine
PubChem CID111606643
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC Name1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCN(C)CC1c1ccccc1)NCC(C)(C)OC
InChIInChI=1S/C21H37N5O/c1-21(2,27-5)17-24-20(22-3)23-12-9-13-26-15-14-25(4)16-19(26)18-10-7-6-8-11-18/h6-8,10-11,19H,9,12-17H2,1-5H3,(H2,22,23,24)
InChIKeyBQAQMDXDNOUDPK-UHFFFAOYSA-N
XLogP1.96
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111340038
2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904659
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine
CID 111876579
2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951164
N',4-dimethyl-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111211763
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-propylguanidine
CID 111226835
2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369320
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178101
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110939947
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146370
3-(4-methyl-2-phenylpiperazin-1-yl)propan-1-ol
CID 43393739
N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-phenylpropanamide
CID 37295921

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine (CID 111606643) is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine is C/N=C(/NCCCN1CCN(C)CC1c1ccccc1)NCC(C)(C)OC.
What is the InChIKey of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine?
The InChIKey is BQAQMDXDNOUDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O/c1-21(2,27-5)17-24-20(22-3)23-12-9-13-26-15-14-25(4)16-19(26)18-10-7-6-8-11-18/h6-8,10-11,19H,9,12-17H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine?
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine has a molecular weight of 375.56 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111606643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).