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

C22H26N6O2 — CID 111351650

IUPAC1-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C22H26N6O2/c1-3-13-23-22(25-16-18-9-11-19(12-10-18)28(29)30)24-14-6-15-27-17(2)26-20-7-4-5-8-21(20)27/h3-5,7-12H,1,6,13-16H2,2H3,(H2,23,24,25)
InChIKeyZFYFNCAJXKLAAX-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.56
Rot. Bonds9

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

1-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine (PubChem CID 111351650) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
PubChem CID111351650
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name1-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C22H26N6O2/c1-3-13-23-22(25-16-18-9-11-19(12-10-18)28(29)30)24-14-6-15-27-17(2)26-20-7-4-5-8-21(20)27/h3-5,7-12H,1,6,13-16H2,2H3,(H2,23,24,25)
InChIKeyZFYFNCAJXKLAAX-UHFFFAOYSA-N
XLogP3.56
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.56
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxypropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111841999
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111352350
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111232268
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-enylguanidine
CID 136923663
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110941214
1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495071
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine
CID 110981695
1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 111248787
2-benzyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110953632
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
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111351861

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine (CID 111351650) is 1-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine is C=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCCn1c(C)nc2ccccc21.
What is the InChIKey of 1-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine?
The InChIKey is ZFYFNCAJXKLAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-3-13-23-22(25-16-18-9-11-19(12-10-18)28(29)30)24-14-6-15-27-17(2)26-20-7-4-5-8-21(20)27/h3-5,7-12H,1,6,13-16H2,2H3,(H2,23,24,25).
What are the key properties of 1-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine?
1-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine has a molecular weight of 406.49 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111351650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).