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

C20H24N6O2 — CID 111352718

IUPAC2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H24N6O2/c1-15-24-17-9-4-6-11-19(17)25(15)13-7-12-22-20(21-2)23-14-16-8-3-5-10-18(16)26(27)28/h3-6,8-11H,7,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyOACYVACERISLFS-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.01
Rot. Bonds7

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

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111352718) 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-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-nitrophenyl)methyl]guanidine
PubChem CID111352718
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H24N6O2/c1-15-24-17-9-4-6-11-19(17)25(15)13-7-12-22-20(21-2)23-14-16-8-3-5-10-18(16)26(27)28/h3-6,8-11H,7,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyOACYVACERISLFS-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-[(4-nitrophenyl)methyl]guanidine
CID 111352350
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-(propoxymethyl)phenyl]methyl]guanidine
CID 111352794
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111352488
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111352916
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352397
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide
CID 111353072
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111796485
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352825
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111351593
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352692
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111352602

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-nitrophenyl)methyl]guanidine (CID 111352718) is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-nitrophenyl)methyl]guanidine is C/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is OACYVACERISLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-15-24-17-9-4-6-11-19(17)25(15)13-7-12-22-20(21-2)23-14-16-8-3-5-10-18(16)26(27)28/h3-6,8-11H,7,12-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-nitrophenyl)methyl]guanidine?
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-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-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111352718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).