1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine

C25H36N8 — CID 111353174

IUPAC1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C25H36N8/c1-4-26-25(28-11-7-13-33-20(2)30-22-8-5-6-9-23(22)33)29-19-21-10-12-27-24(18-21)32-16-14-31(3)15-17-32/h5-6,8-10,12,18H,4,7,11,13-17,19H2,1-3H3,(H2,26,28,29)
InChIKeyAZAROWBYWITVQR-UHFFFAOYSA-N
MW448.62 g/mol
LogP2.64
Rot. Bonds8

About 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine

1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (PubChem CID 111353174) has the molecular formula C25H36N8 and a molecular weight of 448.62 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
PubChem CID111353174
Molecular FormulaC25H36N8
Molecular Weight448.62 g/mol
Exact Mass448.31
IUPAC Name1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C25H36N8/c1-4-26-25(28-11-7-13-33-20(2)30-22-8-5-6-9-23(22)33)29-19-21-10-12-27-24(18-21)32-16-14-31(3)15-17-32/h5-6,8-10,12,18H,4,7,11,13-17,19H2,1-3H3,(H2,26,28,29)
InChIKeyAZAROWBYWITVQR-UHFFFAOYSA-N
XLogP2.64
TPSA73.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.62
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111775525
N-[3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111352126
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352753
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111351559
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111232268
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111004559
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193968
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111351861
2-benzyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110953632
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111785602
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111393133
2-(cyclopropylmethyl)-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352386

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (CID 111353174) is 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCCCn1c(C)nc2ccccc21.
What is the InChIKey of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The InChIKey is AZAROWBYWITVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N8/c1-4-26-25(28-11-7-13-33-20(2)30-22-8-5-6-9-23(22)33)29-19-21-10-12-27-24(18-21)32-16-14-31(3)15-17-32/h5-6,8-10,12,18H,4,7,11,13-17,19H2,1-3H3,(H2,26,28,29).
What are the key properties of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine has a molecular weight of 448.62 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111353174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).