1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

C25H31N7 — CID 111352904

IUPAC1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C25H31N7/c1-18-22(19(2)32(30-18)21-11-6-5-7-12-21)17-28-25(26-4)27-15-10-16-31-20(3)29-23-13-8-9-14-24(23)31/h5-9,11-14H,10,15-17H2,1-4H3,(H2,26,27,28)
InChIKeyRFVXSRIRSIPLNS-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.90
Rot. Bonds7

About 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 111352904) has the molecular formula C25H31N7 and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
PubChem CID111352904
Molecular FormulaC25H31N7
Molecular Weight429.57 g/mol
Exact Mass429.26
IUPAC Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C25H31N7/c1-18-22(19(2)32(30-18)21-11-6-5-7-12-21)17-28-25(26-4)27-15-10-16-31-20(3)29-23-13-8-9-14-24(23)31/h5-9,11-14H,10,15-17H2,1-4H3,(H2,26,27,28)
InChIKeyRFVXSRIRSIPLNS-UHFFFAOYSA-N
XLogP3.90
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.90
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

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111351804
1-[4-(diethylamino)butyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352325
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111796503
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111353021
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352544
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111352916
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111352488
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide
CID 111353072
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352474
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111351593
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111352602
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352692

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 111352904) is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is C/N=C(/NCCCn1c(C)nc2ccccc21)NCc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The InChIKey is RFVXSRIRSIPLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7/c1-18-22(19(2)32(30-18)21-11-6-5-7-12-21)17-28-25(26-4)27-15-10-16-31-20(3)29-23-13-8-9-14-24(23)31/h5-9,11-14H,10,15-17H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 429.57 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111352904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).