1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(3-methylbutyl)guanidine

C21H37N5O — CID 110979091

IUPAC1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(3-methylbutyl)guanidine
SMILESC/N=C(/NCCCN1CCN(c2ccc(OC)cc2)CC1)NCCC(C)C
InChIInChI=1S/C21H37N5O/c1-18(2)10-12-24-21(22-3)23-11-5-13-25-14-16-26(17-15-25)19-6-8-20(27-4)9-7-19/h6-9,18H,5,10-17H2,1-4H3,(H2,22,23,24)
InChIKeyYZMGEZHBYFRPOA-UHFFFAOYSA-N
MW375.56 g/mol
LogP2.42
Rot. Bonds9

About 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(3-methylbutyl)guanidine

1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(3-methylbutyl)guanidine (PubChem CID 110979091) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(3-methylbutyl)guanidine
PubChem CID110979091
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC Name1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(3-methylbutyl)guanidine
SMILESC/N=C(/NCCCN1CCN(c2ccc(OC)cc2)CC1)NCCC(C)C
InChIInChI=1S/C21H37N5O/c1-18(2)10-12-24-21(22-3)23-11-5-13-25-14-16-26(17-15-25)19-6-8-20(27-4)9-7-19/h6-9,18H,5,10-17H2,1-4H3,(H2,22,23,24)
InChIKeyYZMGEZHBYFRPOA-UHFFFAOYSA-N
XLogP2.42
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine
CID 111151872
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976271
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344114
2-methyl-1-(3-methylbutyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110977848
1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179920
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954906
1-[(2,5-difluorophenyl)methyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine;hydroiodide
CID 111902616
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407733
1-(2-methoxyethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 110939950
N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N-methyloxamide
CID 42390380
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210034
1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine
CID 110976273

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(3-methylbutyl)guanidine?
The IUPAC name of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(3-methylbutyl)guanidine (CID 110979091) is 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(3-methylbutyl)guanidine?
The canonical SMILES for 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(3-methylbutyl)guanidine is C/N=C(/NCCCN1CCN(c2ccc(OC)cc2)CC1)NCCC(C)C.
What is the InChIKey of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(3-methylbutyl)guanidine?
The InChIKey is YZMGEZHBYFRPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O/c1-18(2)10-12-24-21(22-3)23-11-5-13-25-14-16-26(17-15-25)19-6-8-20(27-4)9-7-19/h6-9,18H,5,10-17H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(3-methylbutyl)guanidine?
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(3-methylbutyl)guanidine has a molecular weight of 375.56 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(3-methylbutyl)guanidine is sourced from PubChem (CID 110979091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).