2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine

C20H24N6O2 — CID 111352350

IUPAC2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H24N6O2/c1-15-24-18-6-3-4-7-19(18)25(15)13-5-12-22-20(21-2)23-14-16-8-10-17(11-9-16)26(27)28/h3-4,6-11H,5,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyUKUQMRXKMDACSS-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.01
Rot. Bonds7

About 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111352350) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine
PubChem CID111352350
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H24N6O2/c1-15-24-18-6-3-4-7-19(18)25(15)13-5-12-22-20(21-2)23-14-16-8-10-17(11-9-16)26(27)28/h3-4,6-11H,5,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyUKUQMRXKMDACSS-UHFFFAOYSA-N
XLogP3.01
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.01
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-nitrophenyl)methyl]guanidine
CID 111352718
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
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352825
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111796503
1-(3-methoxypropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111841999
1-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 111351650
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245028
1-[4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111353234
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111131144
N-butan-2-yl-4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111352191
N-[4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111352631

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine (CID 111352350) is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine is C/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is UKUQMRXKMDACSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-15-24-18-6-3-4-7-19(18)25(15)13-5-12-22-20(21-2)23-14-16-8-10-17(11-9-16)26(27)28/h3-4,6-11H,5,12-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine?
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 380.45 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111352350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).