1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C22H33N5O3 — CID 111378087

IUPAC1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCCCNc1ccccn1
InChIInChI=1S/C22H33N5O3/c1-5-23-22(26-13-9-8-12-25-20-10-6-7-11-24-20)27-16-17-14-18(28-2)21(30-4)19(15-17)29-3/h6-7,10-11,14-15H,5,8-9,12-13,16H2,1-4H3,(H,24,25)(H2,23,26,27)
InChIKeySOZLLSKBLAAJGH-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.05
Rot. Bonds12

About 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111378087) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111378087
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Name1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCCCNc1ccccn1
InChIInChI=1S/C22H33N5O3/c1-5-23-22(26-13-9-8-12-25-20-10-6-7-11-24-20)27-16-17-14-18(28-2)21(30-4)19(15-17)29-3/h6-7,10-11,14-15H,5,8-9,12-13,16H2,1-4H3,(H,24,25)(H2,23,26,27)
InChIKeySOZLLSKBLAAJGH-UHFFFAOYSA-N
XLogP3.05
TPSA89.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]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-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111378086
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111249183
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111183852
1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376808
1-ethyl-2-[(3-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111899717
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970205
1-ethyl-3-(3-methoxypropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110975117
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421314
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111626616
1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377774
1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377998
1-ethyl-3-(2-pyridin-3-ylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377667

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111378087) is 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCCCNc1ccccn1.
What is the InChIKey of 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is SOZLLSKBLAAJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-5-23-22(26-13-9-8-12-25-20-10-6-7-11-24-20)27-16-17-14-18(28-2)21(30-4)19(15-17)29-3/h6-7,10-11,14-15H,5,8-9,12-13,16H2,1-4H3,(H,24,25)(H2,23,26,27).
What are the key properties of 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 415.54 g/mol, XLogP of 3.05, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111378087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).