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

C24H41N5O3 — CID 111407733

IUPAC1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCCCN1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H41N5O3/c1-25-24(27-12-5-18-31-20-23-6-3-19-32-23)26-11-4-13-28-14-16-29(17-15-28)21-7-9-22(30-2)10-8-21/h7-10,23H,3-6,11-20H2,1-2H3,(H2,25,26,27)
InChIKeyWNRQSBRELBJFBB-UHFFFAOYSA-N
MW447.62 g/mol
LogP1.96
Rot. Bonds12

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

1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111407733) has the molecular formula C24H41N5O3 and a molecular weight of 447.62 g/mol. Its IUPAC name is 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111407733
Molecular FormulaC24H41N5O3
Molecular Weight447.62 g/mol
Exact Mass447.32
IUPAC Name1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCCCN1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H41N5O3/c1-25-24(27-12-5-18-31-20-23-6-3-19-32-23)26-11-4-13-28-14-16-29(17-15-28)21-7-9-22(30-2)10-8-21/h7-10,23H,3-6,11-20H2,1-2H3,(H2,25,26,27)
InChIKeyWNRQSBRELBJFBB-UHFFFAOYSA-N
XLogP1.96
TPSA70.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408476
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407796
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976271
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409472
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408984
1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine
CID 111151872
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111408458
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408449
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-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409489
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276800

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111407733) is 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCCO1)NCCCN1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is WNRQSBRELBJFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O3/c1-25-24(27-12-5-18-31-20-23-6-3-19-32-23)26-11-4-13-28-14-16-29(17-15-28)21-7-9-22(30-2)10-8-21/h7-10,23H,3-6,11-20H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 447.62 g/mol, XLogP of 1.96, 12 rotatable bonds, 2 hydrogen bond donors, and 6 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-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111407733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).