2-methyl-1-(2-thiophen-3-ylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine

C19H27N3O3S — CID 111703053

IUPAC2-methyl-1-(2-thiophen-3-ylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cc(OC)c(OC)cc1OC)NCC(C)c1ccsc1
InChIInChI=1S/C19H27N3O3S/c1-13(14-6-7-26-12-14)10-21-19(20-2)22-11-15-8-17(24-4)18(25-5)9-16(15)23-3/h6-9,12-13H,10-11H2,1-5H3,(H2,20,21,22)
InChIKeyBTFMKELFAFRXKE-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.24
Rot. Bonds8

About 2-methyl-1-(2-thiophen-3-ylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine

2-methyl-1-(2-thiophen-3-ylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111703053) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-methyl-1-(2-thiophen-3-ylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-thiophen-3-ylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111703053
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name2-methyl-1-(2-thiophen-3-ylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cc(OC)c(OC)cc1OC)NCC(C)c1ccsc1
InChIInChI=1S/C19H27N3O3S/c1-13(14-6-7-26-12-14)10-21-19(20-2)22-11-15-8-17(24-4)18(25-5)9-16(15)23-3/h6-9,12-13H,10-11H2,1-5H3,(H2,20,21,22)
InChIKeyBTFMKELFAFRXKE-UHFFFAOYSA-N
XLogP3.24
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703054
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703099
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703438
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
methyl 4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzoate
CID 111704244
methyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
CID 111703057
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704195
1-(1-methoxypropan-2-yl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111773906
1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704746
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703417
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703623
2-methyl-1-[(4-propan-2-yloxyphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702651

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-thiophen-3-ylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-thiophen-3-ylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine (CID 111703053) is 2-methyl-1-(2-thiophen-3-ylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-thiophen-3-ylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-thiophen-3-ylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(/NCc1cc(OC)c(OC)cc1OC)NCC(C)c1ccsc1.
What is the InChIKey of 2-methyl-1-(2-thiophen-3-ylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is BTFMKELFAFRXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-13(14-6-7-26-12-14)10-21-19(20-2)22-11-15-8-17(24-4)18(25-5)9-16(15)23-3/h6-9,12-13H,10-11H2,1-5H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-(2-thiophen-3-ylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
2-methyl-1-(2-thiophen-3-ylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 377.51 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-thiophen-3-ylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111703053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).