1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine

C20H35N5O — CID 111151872

IUPAC1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCCCN1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H35N5O/c1-4-5-11-22-20(21-2)23-12-6-13-24-14-16-25(17-15-24)18-7-9-19(26-3)10-8-18/h7-10H,4-6,11-17H2,1-3H3,(H2,21,22,23)
InChIKeyLIYRLDITLPSAGI-UHFFFAOYSA-N
MW361.53 g/mol
LogP2.17
Rot. Bonds9

About 1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine

1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine (PubChem CID 111151872) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine
PubChem CID111151872
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC Name1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCCCN1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H35N5O/c1-4-5-11-22-20(21-2)23-12-6-13-24-14-16-25(17-15-24)18-7-9-19(26-3)10-8-18/h7-10H,4-6,11-17H2,1-3H3,(H2,21,22,23)
InChIKeyLIYRLDITLPSAGI-UHFFFAOYSA-N
XLogP2.17
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.17
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-[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-(3-methylbutyl)guanidine
CID 110979091
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344114
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954906
1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111035074
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-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179920
1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine
CID 110976273
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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine (CID 111151872) is 1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine is CCCCN/C(=N\C)NCCCN1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine?
The InChIKey is LIYRLDITLPSAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O/c1-4-5-11-22-20(21-2)23-12-6-13-24-14-16-25(17-15-24)18-7-9-19(26-3)10-8-18/h7-10H,4-6,11-17H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine?
1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine has a molecular weight of 361.53 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine is sourced from PubChem (CID 111151872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).