1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine

C18H20FN5 — CID 111266411

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1nc2ccccc2[nH]1)NCc1ccccc1F
InChIInChI=1S/C18H20FN5/c1-20-18(22-12-13-6-2-3-7-14(13)19)21-11-10-17-23-15-8-4-5-9-16(15)24-17/h2-9H,10-12H2,1H3,(H,23,24)(H2,20,21,22)
InChIKeyOTPVYBHXFUIZEQ-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.61
Rot. Bonds5

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111266411) has the molecular formula C18H20FN5 and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111266411
Molecular FormulaC18H20FN5
Molecular Weight325.39 g/mol
Exact Mass325.17
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1nc2ccccc2[nH]1)NCc1ccccc1F
InChIInChI=1S/C18H20FN5/c1-20-18(22-12-13-6-2-3-7-14(13)19)21-11-10-17-23-15-8-4-5-9-16(15)24-17/h2-9H,10-12H2,1H3,(H,23,24)(H2,20,21,22)
InChIKeyOTPVYBHXFUIZEQ-UHFFFAOYSA-N
XLogP2.61
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111882950
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134715
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-fluorophenyl)acetamide
CID 5297042
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111577753
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232216
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893548
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111130716
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134105
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342565
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395626
tert-butyl N-[3-[[N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887055

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine (CID 111266411) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine is C/N=C(/NCCc1nc2ccccc2[nH]1)NCc1ccccc1F.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is OTPVYBHXFUIZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5/c1-20-18(22-12-13-6-2-3-7-14(13)19)21-11-10-17-23-15-8-4-5-9-16(15)24-17/h2-9H,10-12H2,1H3,(H,23,24)(H2,20,21,22).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 325.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111266411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).