tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C21H34N4O4 — CID 111992803

IUPACtert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H34N4O4/c1-6-22-19(23-13-15-9-7-11-17(28-5)18(15)26)24-16-10-8-12-25(14-16)20(27)29-21(2,3)4/h7,9,11,16,26H,6,8,10,12-14H2,1-5H3,(H2,22,23,24)
InChIKeyVQWMTAGLORUTFQ-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.86
Rot. Bonds5

About tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111992803) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111992803
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Nametert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H34N4O4/c1-6-22-19(23-13-15-9-7-11-17(28-5)18(15)26)24-16-10-8-12-25(14-16)20(27)29-21(2,3)4/h7,9,11,16,26H,6,8,10,12-14H2,1-5H3,(H2,22,23,24)
InChIKeyVQWMTAGLORUTFQ-UHFFFAOYSA-N
XLogP2.86
TPSA95.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate 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

tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 111993620
1-(1-cyclohexylpiperidin-3-yl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111995841
tert-butyl N-[1-[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111994476
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111991877
tert-butyl 3-[[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466681
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine
CID 111999065
tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466223
ethyl 4-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111993390
1-(4,4-dimethylcyclohexyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111996893
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine;hydroiodide
CID 111999064
tert-butyl 3-[[N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111990974
tert-butyl 3-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466351

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111992803) is tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\Cc1cccc(OC)c1O)NC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is VQWMTAGLORUTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-6-22-19(23-13-15-9-7-11-17(28-5)18(15)26)24-16-10-8-12-25(14-16)20(27)29-21(2,3)4/h7,9,11,16,26H,6,8,10,12-14H2,1-5H3,(H2,22,23,24).
What are the key properties of tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111992803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).