1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine

C19H29N5O — CID 109382396

IUPAC1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)N(C)CC1CCOC1
InChIInChI=1S/C19H29N5O/c1-15-22-17-7-4-5-8-18(17)24(15)11-6-10-21-19(20-2)23(3)13-16-9-12-25-14-16/h4-5,7-8,16H,6,9-14H2,1-3H3,(H,20,21)
InChIKeyOOJSMHGWBMQWMD-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.28
Rot. Bonds6

About 1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine

1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109382396) has the molecular formula C19H29N5O and a molecular weight of 343.47 g/mol. Its IUPAC name is 1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109382396
Molecular FormulaC19H29N5O
Molecular Weight343.47 g/mol
Exact Mass343.24
IUPAC Name1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)N(C)CC1CCOC1
InChIInChI=1S/C19H29N5O/c1-15-22-17-7-4-5-8-18(17)24(15)11-6-10-21-19(20-2)23(3)13-16-9-12-25-14-16/h4-5,7-8,16H,6,9-14H2,1-3H3,(H,20,21)
InChIKeyOOJSMHGWBMQWMD-UHFFFAOYSA-N
XLogP2.28
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-benzyl-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 110951556
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111307979
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 109382355
1,2-dimethyl-3-[3-(N-methylanilino)propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383919
3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382419
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464
3-[3-(4-methoxyphenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383846
3-[3-(ethylsulfonylamino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382452
1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386575
3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384532
1,2-dimethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-pent-4-enylguanidine
CID 109497663
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111351593

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine (CID 109382396) is 1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine is C/N=C(/NCCCn1c(C)nc2ccccc21)N(C)CC1CCOC1.
What is the InChIKey of 1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is OOJSMHGWBMQWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-15-22-17-7-4-5-8-18(17)24(15)11-6-10-21-19(20-2)23(3)13-16-9-12-25-14-16/h4-5,7-8,16H,6,9-14H2,1-3H3,(H,20,21).
What are the key properties of 1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine?
1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 343.47 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109382396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).