tert-butyl 3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate

C22H33N5O3 — CID 109466856

IUPACtert-butyl 3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33N5O3/c1-5-23-20(25-18-14-27(15-18)21(29)30-22(2,3)4)24-12-19(28)26-11-10-16-8-6-7-9-17(16)13-26/h6-9,18H,5,10-15H2,1-4H3,(H2,23,24,25)
InChIKeyUVFSSGJVLHEYBM-UHFFFAOYSA-N
MW415.54 g/mol
LogP1.75
Rot. Bonds4

About tert-butyl 3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109466856) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is tert-butyl 3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109466856
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Nametert-butyl 3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33N5O3/c1-5-23-20(25-18-14-27(15-18)21(29)30-22(2,3)4)24-12-19(28)26-11-10-16-8-6-7-9-17(16)13-26/h6-9,18H,5,10-15H2,1-4H3,(H2,23,24,25)
InChIKeyUVFSSGJVLHEYBM-UHFFFAOYSA-N
XLogP1.75
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-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 N-[2-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885633
tert-butyl N-[3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887607
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019118
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850432
tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate
CID 111911190
tert-butyl 3-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466338
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111180855
tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465352
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472467
tert-butyl 3-[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466096
tert-butyl 3-[[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466681

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate (CID 109466856) is tert-butyl 3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate is CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is UVFSSGJVLHEYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-5-23-20(25-18-14-27(15-18)21(29)30-22(2,3)4)24-12-19(28)26-11-10-16-8-6-7-9-17(16)13-26/h6-9,18H,5,10-15H2,1-4H3,(H2,23,24,25).
What are the key properties of tert-butyl 3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 415.54 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109466856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).