tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide

C19H32IN5O2 — CID 110927390

IUPACtert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(CCC/N=C(\N)Nc2ccccc2)CC1.I
InChIInChI=1S/C19H31N5O2.HI/c1-19(2,3)26-18(25)24-14-12-23(13-15-24)11-7-10-21-17(20)22-16-8-5-4-6-9-16;/h4-6,8-9H,7,10-15H2,1-3H3,(H3,20,21,22);1H
InChIKeyZSDUOBFNAHCIGE-UHFFFAOYSA-N
MW489.40 g/mol
LogP2.97
Rot. Bonds5

About tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 110927390) has the molecular formula C19H32IN5O2 and a molecular weight of 489.40 g/mol. Its IUPAC name is tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
PubChem CID110927390
Molecular FormulaC19H32IN5O2
Molecular Weight489.40 g/mol
Exact Mass489.16
IUPAC Nametert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(CCC/N=C(\N)Nc2ccccc2)CC1.I
InChIInChI=1S/C19H31N5O2.HI/c1-19(2,3)26-18(25)24-14-12-23(13-15-24)11-7-10-21-17(20)22-16-8-5-4-6-9-16;/h4-6,8-9H,7,10-15H2,1-3H3,(H3,20,21,22);1H
InChIKeyZSDUOBFNAHCIGE-UHFFFAOYSA-N
XLogP2.97
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide 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 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111070953
tert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate
CID 111070918
tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate
CID 52579913
1-phenyl-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110915897
tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111070865
tert-butyl N-[2-[[amino(anilino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 110916684
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate
CID 110026726
tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate
CID 111464797
tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
CID 111060197
tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926
1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061935
tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide
CID 162081451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide (CID 110927390) is tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCN(CCC/N=C(\N)Nc2ccccc2)CC1.I.
What is the InChIKey of tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is ZSDUOBFNAHCIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2.HI/c1-19(2,3)26-18(25)24-14-12-23(13-15-24)11-7-10-21-17(20)22-16-8-5-4-6-9-16;/h4-6,8-9H,7,10-15H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 489.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110927390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).