2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1,1-diethylguanidine

C17H30N4O — CID 111100929

IUPAC2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/Cc1ccc(OCCCN(C)C)cc1
InChIInChI=1S/C17H30N4O/c1-5-21(6-2)17(18)19-14-15-8-10-16(11-9-15)22-13-7-12-20(3)4/h8-11H,5-7,12-14H2,1-4H3,(H2,18,19)
InChIKeyBYQVJOVRUWZGJC-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.17
Rot. Bonds9

About 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1,1-diethylguanidine

2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1,1-diethylguanidine (PubChem CID 111100929) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1,1-diethylguanidine.

Molecular Properties

Compound Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1,1-diethylguanidine
PubChem CID111100929
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/Cc1ccc(OCCCN(C)C)cc1
InChIInChI=1S/C17H30N4O/c1-5-21(6-2)17(18)19-14-15-8-10-16(11-9-15)22-13-7-12-20(3)4/h8-11H,5-7,12-14H2,1-4H3,(H2,18,19)
InChIKeyBYQVJOVRUWZGJC-UHFFFAOYSA-N
XLogP2.17
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.17
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

1,1-diethyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808570
N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111100994
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111100919
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111100906
1-(cyclobutylmethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine
CID 111100969
1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine
CID 111100951
1,1-diethyl-2-[3-(4-fluorophenoxy)propyl]guanidine
CID 111088233
2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111022759
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976212
1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111079356
2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365056
2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111053140

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1,1-diethylguanidine?
The IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1,1-diethylguanidine (CID 111100929) is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1,1-diethylguanidine.
What is the SMILES notation for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1,1-diethylguanidine?
The canonical SMILES for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1,1-diethylguanidine is CCN(CC)/C(N)=N/Cc1ccc(OCCCN(C)C)cc1.
What is the InChIKey of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1,1-diethylguanidine?
The InChIKey is BYQVJOVRUWZGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O/c1-5-21(6-2)17(18)19-14-15-8-10-16(11-9-15)22-13-7-12-20(3)4/h8-11H,5-7,12-14H2,1-4H3,(H2,18,19).
What are the key properties of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1,1-diethylguanidine?
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1,1-diethylguanidine has a molecular weight of 306.45 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1,1-diethylguanidine is sourced from PubChem (CID 111100929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).