2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

C27H40N6 — CID 111326224

IUPAC2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESC/N=C(/NCc1ccc(CN2CCN(C)CC2)cc1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C27H40N6/c1-28-27(30-21-26(33-14-6-7-15-33)25-8-4-3-5-9-25)29-20-23-10-12-24(13-11-23)22-32-18-16-31(2)17-19-32/h3-5,8-13,26H,6-7,14-22H2,1-2H3,(H2,28,29,30)
InChIKeyQCWKDHOHJWQXNV-UHFFFAOYSA-N
MW448.66 g/mol
LogP2.94
Rot. Bonds8

About 2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111326224) has the molecular formula C27H40N6 and a molecular weight of 448.66 g/mol. Its IUPAC name is 2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111326224
Molecular FormulaC27H40N6
Molecular Weight448.66 g/mol
Exact Mass448.33
IUPAC Name2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESC/N=C(/NCc1ccc(CN2CCN(C)CC2)cc1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C27H40N6/c1-28-27(30-21-26(33-14-6-7-15-33)25-8-4-3-5-9-25)29-20-23-10-12-24(13-11-23)22-32-18-16-31(2)17-19-32/h3-5,8-13,26H,6-7,14-22H2,1-2H3,(H2,28,29,30)
InChIKeyQCWKDHOHJWQXNV-UHFFFAOYSA-N
XLogP2.94
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.66
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine 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

2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326758
2-methyl-1-(2-phenylpropyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111343113
2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111325934
2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326718
1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394107
N,N-dimethyl-4-[[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111326359
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325939
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326851
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394138
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111636350
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111131824
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199235

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (CID 111326224) is 2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is C/N=C(/NCc1ccc(CN2CCN(C)CC2)cc1)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of 2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is QCWKDHOHJWQXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6/c1-28-27(30-21-26(33-14-6-7-15-33)25-8-4-3-5-9-25)29-20-23-10-12-24(13-11-23)22-32-18-16-31(2)17-19-32/h3-5,8-13,26H,6-7,14-22H2,1-2H3,(H2,28,29,30).
What are the key properties of 2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 448.66 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111326224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).