2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

C21H33N5O2 — CID 111353098

IUPAC2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(O)COCC1CC1)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C21H33N5O2/c1-3-22-21(24-13-18(27)15-28-14-17-9-10-17)23-11-6-12-26-16(2)25-19-7-4-5-8-20(19)26/h4-5,7-8,17-18,27H,3,6,9-15H2,1-2H3,(H2,22,23,24)
InChIKeyUDECUDMHQFVNJY-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.08
Rot. Bonds11

About 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 111353098) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
PubChem CID111353098
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(O)COCC1CC1)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C21H33N5O2/c1-3-22-21(24-13-18(27)15-28-14-17-9-10-17)23-11-6-12-26-16(2)25-19-7-4-5-8-20(19)26/h4-5,7-8,17-18,27H,3,6,9-15H2,1-2H3,(H2,22,23,24)
InChIKeyUDECUDMHQFVNJY-UHFFFAOYSA-N
XLogP2.08
TPSA83.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.08
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-(cyclopropylmethyl)-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352386
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111351714
1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352820
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352166
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352165
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352785
1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111838788
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111713140
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111353243
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111352383
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111352358
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111352621

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The IUPAC name of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 111353098) is 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.
What is the SMILES notation for 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The canonical SMILES for 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is CCN/C(=N\CC(O)COCC1CC1)NCCCn1c(C)nc2ccccc21.
What is the InChIKey of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The InChIKey is UDECUDMHQFVNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-3-22-21(24-13-18(27)15-28-14-17-9-10-17)23-11-6-12-26-16(2)25-19-7-4-5-8-20(19)26/h4-5,7-8,17-18,27H,3,6,9-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 387.53 g/mol, XLogP of 2.08, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111353098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).