1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine

C18H25N3OS — CID 111259687

IUPAC1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(OC(C)C)c1)NCc1cccs1
InChIInChI=1S/C18H25N3OS/c1-4-19-18(21-13-17-9-6-10-23-17)20-12-15-7-5-8-16(11-15)22-14(2)3/h5-11,14H,4,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyCTOPPCKNFDEPMG-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.79
Rot. Bonds7

About 1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine

1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111259687) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111259687
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(OC(C)C)c1)NCc1cccs1
InChIInChI=1S/C18H25N3OS/c1-4-19-18(21-13-17-9-6-10-23-17)20-12-15-7-5-8-16(11-15)22-14(2)3/h5-11,14H,4,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyCTOPPCKNFDEPMG-UHFFFAOYSA-N
XLogP3.79
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257833
2-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111258144
3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111257466
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259362
2-[[N-ethyl-N'-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365171
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111502225
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111611522
2-[[N'-[(3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111251060
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111022168
1-ethyl-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111257719
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111237217
1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 110953456

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine (CID 111259687) is 1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccc(OC(C)C)c1)NCc1cccs1.
What is the InChIKey of 1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is CTOPPCKNFDEPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-4-19-18(21-13-17-9-6-10-23-17)20-12-15-7-5-8-16(11-15)22-14(2)3/h5-11,14H,4,12-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 331.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111259687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).