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

C22H27N5O — CID 111577753

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1nc2ccccc2[nH]1)NCc1ccccc1OCC1CC1
InChIInChI=1S/C22H27N5O/c1-23-22(24-13-12-21-26-18-7-3-4-8-19(18)27-21)25-14-17-6-2-5-9-20(17)28-15-16-10-11-16/h2-9,16H,10-15H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyIJOINXPNMOXPFI-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.26
Rot. Bonds8

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

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine (PubChem CID 111577753) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
PubChem CID111577753
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1nc2ccccc2[nH]1)NCc1ccccc1OCC1CC1
InChIInChI=1S/C22H27N5O/c1-23-22(24-13-12-21-26-18-7-3-4-8-19(18)27-21)25-14-17-6-2-5-9-20(17)28-15-16-10-11-16/h2-9,16H,10-15H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyIJOINXPNMOXPFI-UHFFFAOYSA-N
XLogP3.26
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-fluorophenyl)methyl]-2-methylguanidine
CID 111266411
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111576783
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111577189
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111882950
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958206
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134715
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111577424
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide
CID 111576246
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986062
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111576985
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111577169

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine (CID 111577753) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine is C/N=C(/NCCc1nc2ccccc2[nH]1)NCc1ccccc1OCC1CC1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine?
The InChIKey is IJOINXPNMOXPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-23-22(24-13-12-21-26-18-7-3-4-8-19(18)27-21)25-14-17-6-2-5-9-20(17)28-15-16-10-11-16/h2-9,16H,10-15H2,1H3,(H,26,27)(H2,23,24,25).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine?
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine has a molecular weight of 377.49 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111577753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).