1-amino-2-butyl-3-(3,4,5-trimethoxyphenyl)guanidine

C14H24N4O3 — CID 116511680

IUPAC1-amino-2-butyl-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESCCCC/N=C(\NN)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H24N4O3/c1-5-6-7-16-14(18-15)17-10-8-11(19-2)13(21-4)12(9-10)20-3/h8-9H,5-7,15H2,1-4H3,(H2,16,17,18)
InChIKeyOYZDUKKZKWTLFV-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.74
Rot. Bonds7

About 1-amino-2-butyl-3-(3,4,5-trimethoxyphenyl)guanidine

1-amino-2-butyl-3-(3,4,5-trimethoxyphenyl)guanidine (PubChem CID 116511680) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-amino-2-butyl-3-(3,4,5-trimethoxyphenyl)guanidine.

Molecular Properties

Compound Name1-amino-2-butyl-3-(3,4,5-trimethoxyphenyl)guanidine
PubChem CID116511680
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name1-amino-2-butyl-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESCCCC/N=C(\NN)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H24N4O3/c1-5-6-7-16-14(18-15)17-10-8-11(19-2)13(21-4)12(9-10)20-3/h8-9H,5-7,15H2,1-4H3,(H2,16,17,18)
InChIKeyOYZDUKKZKWTLFV-UHFFFAOYSA-N
XLogP1.74
TPSA90.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-amino-2-butyl-3-(3,4,5-trimethoxyphenyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-2-butyl-3-(4-methoxyphenyl)guanidine
CID 116511366
1-amino-2-butyl-3-(2-methoxyphenyl)guanidine
CID 116511512
1-amino-3-(3-fluoro-4-methoxyphenyl)-2-propylguanidine
CID 116513185
1-amino-3-(3-fluoro-4-methoxyphenyl)-2-(3-methoxypropyl)guanidine
CID 116513187
1-amino-3-(3,4-diethoxyphenyl)-2-propylguanidine
CID 116512039
1-amino-3-(3-fluoro-5-methoxyphenyl)-2-propylguanidine
CID 114262957
1-amino-2-butyl-3-[3-chloro-5-(trifluoromethyl)phenyl]guanidine
CID 116701070
1-amino-3-(3,4-dimethylphenyl)-2-propylguanidine
CID 116512604
1-amino-2-butyl-3-(6-ethoxy-3-pyridinyl)guanidine
CID 116515880
1-amino-2-butyl-3-(1,3-dihydro-2-benzofuran-5-yl)guanidine
CID 114262951
1-butyl-3-(3,4,5-trimethoxyphenyl)urea
CID 47103391
1-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine
CID 116511775

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-butyl-3-(3,4,5-trimethoxyphenyl)guanidine?
The IUPAC name of 1-amino-2-butyl-3-(3,4,5-trimethoxyphenyl)guanidine (CID 116511680) is 1-amino-2-butyl-3-(3,4,5-trimethoxyphenyl)guanidine.
What is the SMILES notation for 1-amino-2-butyl-3-(3,4,5-trimethoxyphenyl)guanidine?
The canonical SMILES for 1-amino-2-butyl-3-(3,4,5-trimethoxyphenyl)guanidine is CCCC/N=C(\NN)Nc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-amino-2-butyl-3-(3,4,5-trimethoxyphenyl)guanidine?
The InChIKey is OYZDUKKZKWTLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-5-6-7-16-14(18-15)17-10-8-11(19-2)13(21-4)12(9-10)20-3/h8-9H,5-7,15H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-amino-2-butyl-3-(3,4,5-trimethoxyphenyl)guanidine?
1-amino-2-butyl-3-(3,4,5-trimethoxyphenyl)guanidine has a molecular weight of 296.37 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-butyl-3-(3,4,5-trimethoxyphenyl)guanidine is sourced from PubChem (CID 116511680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).