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

C20H32N4O4 — CID 109465564

IUPACtert-butyl 3-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H32N4O4/c1-6-21-18(22-11-17(25)14-8-7-9-16(10-14)27-5)23-15-12-24(13-15)19(26)28-20(2,3)4/h7-10,15,17,25H,6,11-13H2,1-5H3,(H2,21,22,23)
InChIKeyCVFLSVQKWPIRLT-UHFFFAOYSA-N
MW392.50 g/mol
LogP1.90
Rot. Bonds6

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

tert-butyl 3-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109465564) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109465564
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Nametert-butyl 3-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H32N4O4/c1-6-21-18(22-11-17(25)14-8-7-9-16(10-14)27-5)23-15-12-24(13-15)19(26)28-20(2,3)4/h7-10,15,17,25H,6,11-13H2,1-5H3,(H2,21,22,23)
InChIKeyCVFLSVQKWPIRLT-UHFFFAOYSA-N
XLogP1.90
TPSA95.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.90
H-Bond Donors ≤ 53
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-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111759520
tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111999088
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111982459
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111992525
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111996782
tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466223
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111996632
tert-butyl 3-[[N'-[(3-acetamidophenyl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465641
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111990570
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(thian-3-yl)guanidine;hydroiodide
CID 111997428
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111548817
tert-butyl 3-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467353

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate (CID 109465564) is tert-butyl 3-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate is CCN/C(=N\CC(O)c1cccc(OC)c1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is CVFLSVQKWPIRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-6-21-18(22-11-17(25)14-8-7-9-16(10-14)27-5)23-15-12-24(13-15)19(26)28-20(2,3)4/h7-10,15,17,25H,6,11-13H2,1-5H3,(H2,21,22,23).
What are the key properties of tert-butyl 3-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 1.90, 6 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-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109465564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).