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

C22H36N4O3 — CID 109382668

IUPACtert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate
SMILESCCN/C(=N\CC(NC(=O)OC(C)(C)C)c1ccccc1)N(C)CC1CCOC1
InChIInChI=1S/C22H36N4O3/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)
InChIKeyFVPOGYLFNPYGLP-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.19
Rot. Bonds7

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

tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate (PubChem CID 109382668) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate
PubChem CID109382668
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Nametert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate
SMILESCCN/C(=N\CC(NC(=O)OC(C)(C)C)c1ccccc1)N(C)CC1CCOC1
InChIInChI=1S/C22H36N4O3/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)
InChIKeyFVPOGYLFNPYGLP-UHFFFAOYSA-N
XLogP3.19
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.19
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate (CID 109382668) is tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate is CCN/C(=N\CC(NC(=O)OC(C)(C)C)c1ccccc1)N(C)CC1CCOC1.
What is the InChIKey of tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate?
The InChIKey is FVPOGYLFNPYGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/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).
What are the key properties of tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate?
tert-butyl N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-1-phenylethyl]carbamate has a molecular weight of 404.56 g/mol, XLogP of 3.19, 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 is sourced from PubChem (CID 109382668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).