2-benzyl-3-[2-(2-hydroxyethyl)pentyl]-1,1-dimethylguanidine

C17H29N3O — CID 111712711

IUPAC2-benzyl-3-[2-(2-hydroxyethyl)pentyl]-1,1-dimethylguanidine
SMILESCCCC(CCO)CN/C(=N/Cc1ccccc1)N(C)C
InChIInChI=1S/C17H29N3O/c1-4-8-15(11-12-21)13-18-17(20(2)3)19-14-16-9-6-5-7-10-16/h5-7,9-10,15,21H,4,8,11-14H2,1-3H3,(H,18,19)
InChIKeyBUDXDNLSPOQADI-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.49
Rot. Bonds8

About 2-benzyl-3-[2-(2-hydroxyethyl)pentyl]-1,1-dimethylguanidine

2-benzyl-3-[2-(2-hydroxyethyl)pentyl]-1,1-dimethylguanidine (PubChem CID 111712711) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-benzyl-3-[2-(2-hydroxyethyl)pentyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-benzyl-3-[2-(2-hydroxyethyl)pentyl]-1,1-dimethylguanidine
PubChem CID111712711
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name2-benzyl-3-[2-(2-hydroxyethyl)pentyl]-1,1-dimethylguanidine
SMILESCCCC(CCO)CN/C(=N/Cc1ccccc1)N(C)C
InChIInChI=1S/C17H29N3O/c1-4-8-15(11-12-21)13-18-17(20(2)3)19-14-16-9-6-5-7-10-16/h5-7,9-10,15,21H,4,8,11-14H2,1-3H3,(H,18,19)
InChIKeyBUDXDNLSPOQADI-UHFFFAOYSA-N
XLogP2.49
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.49
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-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide
CID 111757669
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
N-[2-(2-hydroxyethyl)pentyl]-3-phenylpropanamide
CID 103722786
2-benzyl-3-[2-[ethyl(propyl)amino]ethyl]-1,1-dimethylguanidine
CID 111600570
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712823
2-benzyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,1-dimethylguanidine
CID 111067522
2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine
CID 111054171
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111711983
2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine
CID 111029394
2-benzyl-3-[2-(2-methoxyphenoxy)propyl]-1,1-dimethylguanidine;hydroiodide
CID 111683581
2-benzylsulfanyl-N-[2-(2-hydroxyethyl)pentyl]acetamide
CID 103725476
2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111713189

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-(2-hydroxyethyl)pentyl]-1,1-dimethylguanidine?
The IUPAC name of 2-benzyl-3-[2-(2-hydroxyethyl)pentyl]-1,1-dimethylguanidine (CID 111712711) is 2-benzyl-3-[2-(2-hydroxyethyl)pentyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-benzyl-3-[2-(2-hydroxyethyl)pentyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-benzyl-3-[2-(2-hydroxyethyl)pentyl]-1,1-dimethylguanidine is CCCC(CCO)CN/C(=N/Cc1ccccc1)N(C)C.
What is the InChIKey of 2-benzyl-3-[2-(2-hydroxyethyl)pentyl]-1,1-dimethylguanidine?
The InChIKey is BUDXDNLSPOQADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-4-8-15(11-12-21)13-18-17(20(2)3)19-14-16-9-6-5-7-10-16/h5-7,9-10,15,21H,4,8,11-14H2,1-3H3,(H,18,19).
What are the key properties of 2-benzyl-3-[2-(2-hydroxyethyl)pentyl]-1,1-dimethylguanidine?
2-benzyl-3-[2-(2-hydroxyethyl)pentyl]-1,1-dimethylguanidine has a molecular weight of 291.44 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-(2-hydroxyethyl)pentyl]-1,1-dimethylguanidine is sourced from PubChem (CID 111712711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).