2-benzyl-3-[3-(3,4-dimethoxyphenyl)propyl]-1,1-dimethylguanidine

C21H29N3O2 — CID 111085135

IUPAC2-benzyl-3-[3-(3,4-dimethoxyphenyl)propyl]-1,1-dimethylguanidine
SMILESCOc1ccc(CCCN/C(=N/Cc2ccccc2)N(C)C)cc1OC
InChIInChI=1S/C21H29N3O2/c1-24(2)21(23-16-18-9-6-5-7-10-18)22-14-8-11-17-12-13-19(25-3)20(15-17)26-4/h5-7,9-10,12-13,15H,8,11,14,16H2,1-4H3,(H,22,23)
InChIKeyCXIXGUYSLGMPKV-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.34
Rot. Bonds8

About 2-benzyl-3-[3-(3,4-dimethoxyphenyl)propyl]-1,1-dimethylguanidine

2-benzyl-3-[3-(3,4-dimethoxyphenyl)propyl]-1,1-dimethylguanidine (PubChem CID 111085135) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-benzyl-3-[3-(3,4-dimethoxyphenyl)propyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-benzyl-3-[3-(3,4-dimethoxyphenyl)propyl]-1,1-dimethylguanidine
PubChem CID111085135
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name2-benzyl-3-[3-(3,4-dimethoxyphenyl)propyl]-1,1-dimethylguanidine
SMILESCOc1ccc(CCCN/C(=N/Cc2ccccc2)N(C)C)cc1OC
InChIInChI=1S/C21H29N3O2/c1-24(2)21(23-16-18-9-6-5-7-10-18)22-14-8-11-17-12-13-19(25-3)20(15-17)26-4/h5-7,9-10,12-13,15H,8,11,14,16H2,1-4H3,(H,22,23)
InChIKeyCXIXGUYSLGMPKV-UHFFFAOYSA-N
XLogP3.34
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
CID 111030115
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine
CID 111066693
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
4-[[[[3-(3,4-dimethoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873464
2-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110953561
3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111052099
2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine
CID 111492828
2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine
CID 111093695
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine
CID 111812363
3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea
CID 15675522
2-benzyl-3-[2-(2-methoxyphenoxy)propyl]-1,1-dimethylguanidine;hydroiodide
CID 111683581

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[3-(3,4-dimethoxyphenyl)propyl]-1,1-dimethylguanidine?
The IUPAC name of 2-benzyl-3-[3-(3,4-dimethoxyphenyl)propyl]-1,1-dimethylguanidine (CID 111085135) is 2-benzyl-3-[3-(3,4-dimethoxyphenyl)propyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-benzyl-3-[3-(3,4-dimethoxyphenyl)propyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-benzyl-3-[3-(3,4-dimethoxyphenyl)propyl]-1,1-dimethylguanidine is COc1ccc(CCCN/C(=N/Cc2ccccc2)N(C)C)cc1OC.
What is the InChIKey of 2-benzyl-3-[3-(3,4-dimethoxyphenyl)propyl]-1,1-dimethylguanidine?
The InChIKey is CXIXGUYSLGMPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-24(2)21(23-16-18-9-6-5-7-10-18)22-14-8-11-17-12-13-19(25-3)20(15-17)26-4/h5-7,9-10,12-13,15H,8,11,14,16H2,1-4H3,(H,22,23).
What are the key properties of 2-benzyl-3-[3-(3,4-dimethoxyphenyl)propyl]-1,1-dimethylguanidine?
2-benzyl-3-[3-(3,4-dimethoxyphenyl)propyl]-1,1-dimethylguanidine has a molecular weight of 355.48 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[3-(3,4-dimethoxyphenyl)propyl]-1,1-dimethylguanidine is sourced from PubChem (CID 111085135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).