tert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate

C19H31N5O3 — CID 111070918

IUPACtert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate
SMILESCOc1ccc(N/C(N)=N/CCN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H31N5O3/c1-19(2,3)27-18(25)24-13-11-23(12-14-24)10-9-21-17(20)22-15-5-7-16(26-4)8-6-15/h5-8H,9-14H2,1-4H3,(H3,20,21,22)
InChIKeyMUUZHJMFNGVLIT-UHFFFAOYSA-N
MW377.49 g/mol
LogP1.97
Rot. Bonds5

About tert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate (PubChem CID 111070918) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is tert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate
PubChem CID111070918
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Nametert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate
SMILESCOc1ccc(N/C(N)=N/CCN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H31N5O3/c1-19(2,3)27-18(25)24-13-11-23(12-14-24)10-9-21-17(20)22-15-5-7-16(26-4)8-6-15/h5-8H,9-14H2,1-4H3,(H3,20,21,22)
InChIKeyMUUZHJMFNGVLIT-UHFFFAOYSA-N
XLogP1.97
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.97
H-Bond Donors ≤ 52
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

tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110927390
tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111070953
2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111057155
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate
CID 111811354
tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111079463
tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
CID 78903599
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
1-(4-methoxyphenyl)-2-(3-oxo-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111054626
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine
CID 111091424
tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111070865
tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate
CID 52579913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate (CID 111070918) is tert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate is COc1ccc(N/C(N)=N/CCN2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is MUUZHJMFNGVLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-19(2,3)27-18(25)24-13-11-23(12-14-24)10-9-21-17(20)22-15-5-7-16(26-4)8-6-15/h5-8H,9-14H2,1-4H3,(H3,20,21,22).
What are the key properties of tert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 111070918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).