2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine

C16H23N5O — CID 111139817

IUPAC2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1nc2ccccc2n1C)NCC1CCCO1
InChIInChI=1S/C16H23N5O/c1-17-16(18-10-12-6-5-9-22-12)19-11-15-20-13-7-3-4-8-14(13)21(15)2/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H2,17,18,19)
InChIKeyMSCQHUDNEXCQJA-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.42
Rot. Bonds4

About 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine

2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111139817) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111139817
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1nc2ccccc2n1C)NCC1CCCO1
InChIInChI=1S/C16H23N5O/c1-17-16(18-10-12-6-5-9-22-12)19-11-15-20-13-7-3-4-8-14(13)21(15)2/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H2,17,18,19)
InChIKeyMSCQHUDNEXCQJA-UHFFFAOYSA-N
XLogP1.42
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137509
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111270893
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111949836
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138008
1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 110954297
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360546
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227832
2-methyl-1-(naphthalen-1-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138548
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559339
1-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 97352945
N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 167983187
1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137624

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine (CID 111139817) is 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine is C/N=C(/NCc1nc2ccccc2n1C)NCC1CCCO1.
What is the InChIKey of 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is MSCQHUDNEXCQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-17-16(18-10-12-6-5-9-22-12)19-11-15-20-13-7-3-4-8-14(13)21(15)2/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 301.39 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111139817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).