tert-butyl N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-N-ethylcarbamate

C19H32N4O3 — CID 111096921

IUPACtert-butyl N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-N-ethylcarbamate
SMILESCCN(CC/N=C(\N)Nc1ccc(OC(C)C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32N4O3/c1-7-23(18(24)26-19(4,5)6)13-12-21-17(20)22-15-8-10-16(11-9-15)25-14(2)3/h8-11,14H,7,12-13H2,1-6H3,(H3,20,21,22)
InChIKeyIEYCPXAGUXVSBY-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.46
Rot. Bonds7

About tert-butyl N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-N-ethylcarbamate

tert-butyl N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-N-ethylcarbamate (PubChem CID 111096921) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is tert-butyl N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-N-ethylcarbamate
PubChem CID111096921
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Nametert-butyl N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-N-ethylcarbamate
SMILESCCN(CC/N=C(\N)Nc1ccc(OC(C)C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32N4O3/c1-7-23(18(24)26-19(4,5)6)13-12-21-17(20)22-15-8-10-16(11-9-15)25-14(2)3/h8-11,14H,7,12-13H2,1-6H3,(H3,20,21,22)
InChIKeyIEYCPXAGUXVSBY-UHFFFAOYSA-N
XLogP3.46
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.46
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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Related Compounds

tert-butyl N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109377950
tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111096908
N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111095030
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide
CID 111118023
2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111093527
2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111035049
2-pent-3-enyl-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111813701
2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine
CID 55068406
2-[3-(2-hydroxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 110018624
2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111089343
2-[2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111024107

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-N-ethylcarbamate (CID 111096921) is tert-butyl N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-N-ethylcarbamate is CCN(CC/N=C(\N)Nc1ccc(OC(C)C)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-N-ethylcarbamate?
The InChIKey is IEYCPXAGUXVSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-7-23(18(24)26-19(4,5)6)13-12-21-17(20)22-15-8-10-16(11-9-15)25-14(2)3/h8-11,14H,7,12-13H2,1-6H3,(H3,20,21,22).
What are the key properties of tert-butyl N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-N-ethylcarbamate?
tert-butyl N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-N-ethylcarbamate has a molecular weight of 364.49 g/mol, XLogP of 3.46, 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-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 111096921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).