1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine

C20H30N4OS — CID 111274621

IUPAC1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCOc1ccc(CN(C)/C(=N/C)NCCc2csc(C(C)C)n2)cc1
InChIInChI=1S/C20H30N4OS/c1-6-25-18-9-7-16(8-10-18)13-24(5)20(21-4)22-12-11-17-14-26-19(23-17)15(2)3/h7-10,14-15H,6,11-13H2,1-5H3,(H,21,22)
InChIKeyHNZJNDPTBGQZFF-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.92
Rot. Bonds8

About 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine

1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111274621) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111274621
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCOc1ccc(CN(C)/C(=N/C)NCCc2csc(C(C)C)n2)cc1
InChIInChI=1S/C20H30N4OS/c1-6-25-18-9-7-16(8-10-18)13-24(5)20(21-4)22-12-11-17-14-26-19(23-17)15(2)3/h7-10,14-15H,6,11-13H2,1-5H3,(H,21,22)
InChIKeyHNZJNDPTBGQZFF-UHFFFAOYSA-N
XLogP3.92
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]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-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111287715
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111272502
1-[(4-bromophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111292791
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111275128
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111275486
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111293197
1,2-dimethyl-1-pent-4-enyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109498464
3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454626
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
CID 109456099
2-[4-[2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111275449
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111275088
1-benzyl-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110951889

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111274621) is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine is CCOc1ccc(CN(C)/C(=N/C)NCCc2csc(C(C)C)n2)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is HNZJNDPTBGQZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-6-25-18-9-7-16(8-10-18)13-24(5)20(21-4)22-12-11-17-14-26-19(23-17)15(2)3/h7-10,14-15H,6,11-13H2,1-5H3,(H,21,22).
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 374.55 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111274621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).