1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine

C20H29N3OS — CID 111893015

IUPAC1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COC(C)C)cc1)NCc1sccc1C
InChIInChI=1S/C20H29N3OS/c1-5-21-20(23-13-19-16(4)10-11-25-19)22-12-17-6-8-18(9-7-17)14-24-15(2)3/h6-11,15H,5,12-14H2,1-4H3,(H2,21,22,23)
InChIKeyRHEQAMPEMNFPID-UHFFFAOYSA-N
MW359.54 g/mol
LogP4.24
Rot. Bonds8

About 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine

1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine (PubChem CID 111893015) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
PubChem CID111893015
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC Name1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COC(C)C)cc1)NCc1sccc1C
InChIInChI=1S/C20H29N3OS/c1-5-21-20(23-13-19-16(4)10-11-25-19)22-12-17-6-8-18(9-7-17)14-24-15(2)3/h6-11,15H,5,12-14H2,1-4H3,(H2,21,22,23)
InChIKeyRHEQAMPEMNFPID-UHFFFAOYSA-N
XLogP4.24
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 54.24
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-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111987601
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111893255
methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111894083
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111892547
N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111893905
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111249335
1-ethyl-3-(2-methoxyethyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 56801476
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111216364
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111894119
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111894123
3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111893917
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892995

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine (CID 111893015) is 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(COC(C)C)cc1)NCc1sccc1C.
What is the InChIKey of 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The InChIKey is RHEQAMPEMNFPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS/c1-5-21-20(23-13-19-16(4)10-11-25-19)22-12-17-6-8-18(9-7-17)14-24-15(2)3/h6-11,15H,5,12-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine has a molecular weight of 359.54 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111893015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).