1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine

C25H37N5O2 — CID 111213771

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCN(c2ccccc2)CC1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H37N5O2/c1-26-25(28-14-12-21-10-11-23(31-2)24(20-21)32-3)27-13-7-15-29-16-18-30(19-17-29)22-8-5-4-6-9-22/h4-6,8-11,20H,7,12-19H2,1-3H3,(H2,26,27,28)
InChIKeyIIFPJEWKSDHUHS-UHFFFAOYSA-N
MW439.60 g/mol
LogP2.62
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine (PubChem CID 111213771) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
PubChem CID111213771
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCN(c2ccccc2)CC1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H37N5O2/c1-26-25(28-14-12-21-10-11-23(31-2)24(20-21)32-3)27-13-7-15-29-16-18-30(19-17-29)22-8-5-4-6-9-22/h4-6,8-11,20H,7,12-19H2,1-3H3,(H2,26,27,28)
InChIKeyIIFPJEWKSDHUHS-UHFFFAOYSA-N
XLogP2.62
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111213956
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111200336
2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111134130
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111213439
1-(2-methoxyethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 110939950
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111202478
N-methyl-3-[2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111634106
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589678
2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415389
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111589868
3,4-dimethoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224538
1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111869271

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine (CID 111213771) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine is C/N=C(\NCCCN1CCN(c2ccccc2)CC1)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The InChIKey is IIFPJEWKSDHUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-26-25(28-14-12-21-10-11-23(31-2)24(20-21)32-3)27-13-7-15-29-16-18-30(19-17-29)22-8-5-4-6-9-22/h4-6,8-11,20H,7,12-19H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine has a molecular weight of 439.60 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111213771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).