1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C22H32N4O3 — CID 111376808

IUPAC1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCCNc1ccccc1
InChIInChI=1S/C22H32N4O3/c1-5-23-22(25-13-9-12-24-18-10-7-6-8-11-18)26-16-17-14-19(27-2)21(29-4)20(15-17)28-3/h6-8,10-11,14-15,24H,5,9,12-13,16H2,1-4H3,(H2,23,25,26)
InChIKeySQTDDMHQRBECFS-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.27
Rot. Bonds11

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

1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111376808) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111376808
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCCNc1ccccc1
InChIInChI=1S/C22H32N4O3/c1-5-23-22(25-13-9-12-24-18-10-7-6-8-11-18)26-16-17-14-19(27-2)21(29-4)20(15-17)28-3/h6-8,10-11,14-15,24H,5,9,12-13,16H2,1-4H3,(H2,23,25,26)
InChIKeySQTDDMHQRBECFS-UHFFFAOYSA-N
XLogP3.27
TPSA76.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111378087
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111378086
1-ethyl-3-(3-methoxypropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110975117
1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377774
1-ethyl-3-(3-phenylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376513
1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377557
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111626616
1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939426
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377102
1-ethyl-3-(2-phenylpropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111343239
N-[2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111376848
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376250

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111376808) is 1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCCNc1ccccc1.
What is the InChIKey of 1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is SQTDDMHQRBECFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-5-23-22(25-13-9-12-24-18-10-7-6-8-11-18)26-16-17-14-19(27-2)21(29-4)20(15-17)28-3/h6-8,10-11,14-15,24H,5,9,12-13,16H2,1-4H3,(H2,23,25,26).
What are the key properties of 1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 400.52 g/mol, XLogP of 3.27, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111376808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).