1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine

C25H37N5O2 — CID 111200336

IUPAC1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCCN1CCN(Cc2ccccc2)CC1)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H37N5O2/c1-26-25(28-19-22-10-11-23(31-2)24(18-22)32-3)27-12-7-13-29-14-16-30(17-15-29)20-21-8-5-4-6-9-21/h4-6,8-11,18H,7,12-17,19-20H2,1-3H3,(H2,26,27,28)
InChIKeyDJPCMRQXKPXWKW-UHFFFAOYSA-N
MW439.60 g/mol
LogP2.58
Rot. Bonds10

About 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine

1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111200336) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
PubChem CID111200336
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCCN1CCN(Cc2ccccc2)CC1)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H37N5O2/c1-26-25(28-19-22-10-11-23(31-2)24(18-22)32-3)27-12-7-13-29-14-16-30(17-15-29)20-21-8-5-4-6-9-21/h4-6,8-11,18H,7,12-17,19-20H2,1-3H3,(H2,26,27,28)
InChIKeyDJPCMRQXKPXWKW-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
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'}

Analyze 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111202478
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111201541
1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine
CID 110954076
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201189
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111782314
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111213771
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111201807
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386860
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111213956
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111202091
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975661
1-[3-(azepan-1-yl)propyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111324665

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine (CID 111200336) is 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine is C/N=C(\NCCCN1CCN(Cc2ccccc2)CC1)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is DJPCMRQXKPXWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-26-25(28-19-22-10-11-23(31-2)24(18-22)32-3)27-12-7-13-29-14-16-30(17-15-29)20-21-8-5-4-6-9-21/h4-6,8-11,18H,7,12-17,19-20H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 439.60 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111200336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).