3-[4-(diethylamino)butyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine

C19H34N4O — CID 111272071

IUPAC3-[4-(diethylamino)butyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESCCN(CC)CCCCN/C(=N\C)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C19H34N4O/c1-6-23(7-2)15-9-8-14-21-19(20-3)22(4)16-17-10-12-18(24-5)13-11-17/h10-13H,6-9,14-16H2,1-5H3,(H,20,21)
InChIKeyGNYKLBYECCOTLJ-UHFFFAOYSA-N
MW334.51 g/mol
LogP2.82
Rot. Bonds10

About 3-[4-(diethylamino)butyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine

3-[4-(diethylamino)butyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111272071) has the molecular formula C19H34N4O and a molecular weight of 334.51 g/mol. Its IUPAC name is 3-[4-(diethylamino)butyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[4-(diethylamino)butyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
PubChem CID111272071
Molecular FormulaC19H34N4O
Molecular Weight334.51 g/mol
Exact Mass334.27
IUPAC Name3-[4-(diethylamino)butyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESCCN(CC)CCCCN/C(=N\C)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C19H34N4O/c1-6-23(7-2)15-9-8-14-21-19(20-3)22(4)16-17-10-12-18(24-5)13-11-17/h10-13H,6-9,14-16H2,1-5H3,(H,20,21)
InChIKeyGNYKLBYECCOTLJ-UHFFFAOYSA-N
XLogP2.82
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 52.82
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

3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271542
3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271661
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111272322
methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111271718
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111271884
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272737
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111272548
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111272312
1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 110951173
N-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111271946
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111271914
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111272716

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)butyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[4-(diethylamino)butyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine (CID 111272071) is 3-[4-(diethylamino)butyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[4-(diethylamino)butyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[4-(diethylamino)butyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine is CCN(CC)CCCCN/C(=N\C)N(C)Cc1ccc(OC)cc1.
What is the InChIKey of 3-[4-(diethylamino)butyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is GNYKLBYECCOTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O/c1-6-23(7-2)15-9-8-14-21-19(20-3)22(4)16-17-10-12-18(24-5)13-11-17/h10-13H,6-9,14-16H2,1-5H3,(H,20,21).
What are the key properties of 3-[4-(diethylamino)butyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
3-[4-(diethylamino)butyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 334.51 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)butyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111272071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).