3-[3-(3,5-dimethoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine

C19H31N3O3 — CID 109499216

IUPAC3-[3-(3,5-dimethoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCCCOc1cc(OC)cc(OC)c1
InChIInChI=1S/C19H31N3O3/c1-6-7-8-11-22(3)19(20-2)21-10-9-12-25-18-14-16(23-4)13-17(15-18)24-5/h6,13-15H,1,7-12H2,2-5H3,(H,20,21)
InChIKeyMILVYUWNFJDNSK-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.95
Rot. Bonds11

About 3-[3-(3,5-dimethoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine

3-[3-(3,5-dimethoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine (PubChem CID 109499216) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-[3-(3,5-dimethoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-[3-(3,5-dimethoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine
PubChem CID109499216
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name3-[3-(3,5-dimethoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCCCOc1cc(OC)cc(OC)c1
InChIInChI=1S/C19H31N3O3/c1-6-7-8-11-22(3)19(20-2)21-10-9-12-25-18-14-16(23-4)13-17(15-18)24-5/h6,13-15H,1,7-12H2,2-5H3,(H,20,21)
InChIKeyMILVYUWNFJDNSK-UHFFFAOYSA-N
XLogP2.95
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-methoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498295
3-[3-(4-fluorophenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498917
3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497082
3-(4-ethoxybutyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497993
3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499097
1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine
CID 109483197
3-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499501
3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497188
1-hept-6-enyl-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 109483724
1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111158390
3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499166
1,2-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine
CID 109497077

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The IUPAC name of 3-[3-(3,5-dimethoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine (CID 109499216) is 3-[3-(3,5-dimethoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-[3-(3,5-dimethoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-[3-(3,5-dimethoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NCCCOc1cc(OC)cc(OC)c1.
What is the InChIKey of 3-[3-(3,5-dimethoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The InChIKey is MILVYUWNFJDNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-6-7-8-11-22(3)19(20-2)21-10-9-12-25-18-14-16(23-4)13-17(15-18)24-5/h6,13-15H,1,7-12H2,2-5H3,(H,20,21).
What are the key properties of 3-[3-(3,5-dimethoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine?
3-[3-(3,5-dimethoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine has a molecular weight of 349.48 g/mol, XLogP of 2.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109499216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).