2-benzyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,1-dimethylguanidine

C18H29N3O — CID 111751785

IUPAC2-benzyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCC1(C)CCCCC1O
InChIInChI=1S/C18H29N3O/c1-18(12-8-7-11-16(18)22)14-20-17(21(2)3)19-13-15-9-5-4-6-10-15/h4-6,9-10,16,22H,7-8,11-14H2,1-3H3,(H,19,20)
InChIKeyBQXCSDVTESSJKU-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.63
Rot. Bonds4

About 2-benzyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,1-dimethylguanidine

2-benzyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,1-dimethylguanidine (PubChem CID 111751785) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-benzyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-benzyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,1-dimethylguanidine
PubChem CID111751785
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name2-benzyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCC1(C)CCCCC1O
InChIInChI=1S/C18H29N3O/c1-18(12-8-7-11-16(18)22)14-20-17(21(2)3)19-13-15-9-5-4-6-10-15/h4-6,9-10,16,22H,7-8,11-14H2,1-3H3,(H,19,20)
InChIKeyBQXCSDVTESSJKU-UHFFFAOYSA-N
XLogP2.63
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.63
H-Bond Donors ≤ 52
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

2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
CID 111789952
2-benzyl-3-[(1-hydroxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111801691
2-benzyl-3-[(1-methoxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 110017945
2-benzyl-3-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,1-dimethylguanidine
CID 122081938
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
CID 111751787
2-(N-ethylanilino)-N-[(2-hydroxy-1-methylcyclohexyl)methyl]acetamide
CID 71863517
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111040318
2-benzyl-3-(3-hydroxycyclobutyl)-1,1-dimethylguanidine
CID 122098260
1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111789750
2-benzyl-3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,1-dimethylguanidine
CID 111096553
2-[3-[[[ethylamino-[(2-hydroxy-1-methylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111998081

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,1-dimethylguanidine?
The IUPAC name of 2-benzyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,1-dimethylguanidine (CID 111751785) is 2-benzyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-benzyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-benzyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,1-dimethylguanidine is CN(C)/C(=N\Cc1ccccc1)NCC1(C)CCCCC1O.
What is the InChIKey of 2-benzyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,1-dimethylguanidine?
The InChIKey is BQXCSDVTESSJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-18(12-8-7-11-16(18)22)14-20-17(21(2)3)19-13-15-9-5-4-6-10-15/h4-6,9-10,16,22H,7-8,11-14H2,1-3H3,(H,19,20).
What are the key properties of 2-benzyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,1-dimethylguanidine?
2-benzyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,1-dimethylguanidine has a molecular weight of 303.45 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,1-dimethylguanidine is sourced from PubChem (CID 111751785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).