tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide

C22H37IN4O3 — CID 109382667

IUPACtert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(NC(=O)OC(C)(C)C)c1ccccc1)N(C)CC1CCOC1.I
InChIInChI=1S/C22H36N4O3.HI/c1-6-23-20(26(5)15-17-12-13-28-16-17)24-14-19(18-10-8-7-9-11-18)25-21(27)29-22(2,3)4;/h7-11,17,19H,6,12-16H2,1-5H3,(H,23,24)(H,25,27);1H
InChIKeyQUAQOESESLUMPI-UHFFFAOYSA-N
MW532.47 g/mol
LogP3.80
Rot. Bonds7

About tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide

tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide (PubChem CID 109382667) has the molecular formula C22H37IN4O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
PubChem CID109382667
Molecular FormulaC22H37IN4O3
Molecular Weight532.47 g/mol
Exact Mass532.19
IUPAC Nametert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(NC(=O)OC(C)(C)C)c1ccccc1)N(C)CC1CCOC1.I
InChIInChI=1S/C22H36N4O3.HI/c1-6-23-20(26(5)15-17-12-13-28-16-17)24-14-19(18-10-8-7-9-11-18)25-21(27)29-22(2,3)4;/h7-11,17,19H,6,12-16H2,1-5H3,(H,23,24)(H,25,27);1H
InChIKeyQUAQOESESLUMPI-UHFFFAOYSA-N
XLogP3.80
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 53.80
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide (CID 109382667) is tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide is CCN/C(=N\CC(NC(=O)OC(C)(C)C)c1ccccc1)N(C)CC1CCOC1.I.
What is the InChIKey of tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide?
The InChIKey is QUAQOESESLUMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3.HI/c1-6-23-20(26(5)15-17-12-13-28-16-17)24-14-19(18-10-8-7-9-11-18)25-21(27)29-22(2,3)4;/h7-11,17,19H,6,12-16H2,1-5H3,(H,23,24)(H,25,27);1H.
What are the key properties of tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide is sourced from PubChem (CID 109382667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).