tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C22H35IN4O4 — CID 110028875

IUPACtert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CCCCC(=O)OCc2ccccc2)CC1.I
InChIInChI=1S/C22H34N4O4.HI/c1-22(2,3)30-21(28)26-15-13-25(14-16-26)20(23)24-12-8-7-11-19(27)29-17-18-9-5-4-6-10-18;/h4-6,9-10H,7-8,11-17H2,1-3H3,(H2,23,24);1H
InChIKeyJMQBDVDSUMAWCE-UHFFFAOYSA-N
MW546.45 g/mol
LogP3.39
Rot. Bonds7

About tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 110028875) has the molecular formula C22H35IN4O4 and a molecular weight of 546.45 g/mol. Its IUPAC name is tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID110028875
Molecular FormulaC22H35IN4O4
Molecular Weight546.45 g/mol
Exact Mass546.17
IUPAC Nametert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CCCCC(=O)OCc2ccccc2)CC1.I
InChIInChI=1S/C22H34N4O4.HI/c1-22(2,3)30-21(28)26-15-13-25(14-16-26)20(23)24-12-8-7-11-19(27)29-17-18-9-5-4-6-10-18;/h4-6,9-10H,7-8,11-17H2,1-3H3,(H2,23,24);1H
InChIKeyJMQBDVDSUMAWCE-UHFFFAOYSA-N
XLogP3.39
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926
benzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide
CID 110028871
benzyl 5-[[amino(thiomorpholin-4-yl)methylidene]amino]pentanoate;hydroiodide
CID 110028879
tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111078745
tert-butyl 4-[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111089933
tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111099434
tert-butyl 4-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate
CID 159203012
benzyl 6-(diaminomethylideneamino)hexanoate
CID 139715131
benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate
CID 142005002
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
tert-butyl 6-[[amino(piperidin-1-yl)methylidene]amino]hexanoate;hydroiodide
CID 111816215
tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111067206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 110028875) is tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCN(/C(N)=N/CCCCC(=O)OCc2ccccc2)CC1.I.
What is the InChIKey of tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is JMQBDVDSUMAWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4.HI/c1-22(2,3)30-21(28)26-15-13-25(14-16-26)20(23)24-12-8-7-11-19(27)29-17-18-9-5-4-6-10-18;/h4-6,9-10H,7-8,11-17H2,1-3H3,(H2,23,24);1H.
What are the key properties of tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 546.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110028875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).