tert-butyl 4-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide

C18H36IN5O2 — CID 111070901

IUPACtert-butyl 4-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(CCCN/C(N)=N/CC2CCC2)CC1.I
InChIInChI=1S/C18H35N5O2.HI/c1-18(2,3)25-17(24)23-12-10-22(11-13-23)9-5-8-20-16(19)21-14-15-6-4-7-15;/h15H,4-14H2,1-3H3,(H3,19,20,21);1H
InChIKeyAPJBZECODQEYEG-UHFFFAOYSA-N
MW481.42 g/mol
LogP2.25
Rot. Bonds6

About tert-butyl 4-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111070901) has the molecular formula C18H36IN5O2 and a molecular weight of 481.42 g/mol. Its IUPAC name is tert-butyl 4-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111070901
Molecular FormulaC18H36IN5O2
Molecular Weight481.42 g/mol
Exact Mass481.19
IUPAC Nametert-butyl 4-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(CCCN/C(N)=N/CC2CCC2)CC1.I
InChIInChI=1S/C18H35N5O2.HI/c1-18(2,3)25-17(24)23-12-10-22(11-13-23)9-5-8-20-16(19)21-14-15-6-4-7-15;/h15H,4-14H2,1-3H3,(H3,19,20,21);1H
InChIKeyAPJBZECODQEYEG-UHFFFAOYSA-N
XLogP2.25
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 52.25
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'}

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Related Compounds

tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111070865
tert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063009
2-(cyclobutylmethyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034788
2-(cyclobutylmethyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111091675
tert-butyl 4-[2-(cyclobutylmethylamino)ethyl]piperazine-1-carboxylate
CID 107243510
tert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110972060
tert-butyl 4-[3-(cyclopropylamino)propyl]piperazine-1-carboxylate
CID 107243480
2-(cyclohexylmethyl)-1-(5-pyrrolidin-1-ylpentyl)guanidine
CID 10589924
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-(cyclobutylmethyl)guanidine;hydroiodide
CID 111082428
2-(cyclobutylmethyl)-1-(2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 119117526
tert-butyl 4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063039
tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082956

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide (CID 111070901) is tert-butyl 4-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCN(CCCN/C(N)=N/CC2CCC2)CC1.I.
What is the InChIKey of tert-butyl 4-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is APJBZECODQEYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O2.HI/c1-18(2,3)25-17(24)23-12-10-22(11-13-23)9-5-8-20-16(19)21-14-15-6-4-7-15;/h15H,4-14H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of tert-butyl 4-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 481.42 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111070901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).