tert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C21H31IN6O2 — CID 111079564

IUPACtert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CCNc2ccc3ccccc3n2)CC1.I
InChIInChI=1S/C21H30N6O2.HI/c1-21(2,3)29-20(28)27-14-12-26(13-15-27)19(22)24-11-10-23-18-9-8-16-6-4-5-7-17(16)25-18;/h4-9H,10-15H2,1-3H3,(H2,22,24)(H,23,25);1H
InChIKeyRPDMMTXTEWWDEI-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.13
Rot. Bonds4

About tert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111079564) has the molecular formula C21H31IN6O2 and a molecular weight of 526.42 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111079564
Molecular FormulaC21H31IN6O2
Molecular Weight526.42 g/mol
Exact Mass526.16
IUPAC Nametert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CCNc2ccc3ccccc3n2)CC1.I
InChIInChI=1S/C21H30N6O2.HI/c1-21(2,3)29-20(28)27-14-12-26(13-15-27)19(22)24-11-10-23-18-9-8-16-6-4-5-7-17(16)25-18;/h4-9H,10-15H2,1-3H3,(H2,22,24)(H,23,25);1H
InChIKeyRPDMMTXTEWWDEI-UHFFFAOYSA-N
XLogP3.13
TPSA96.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
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'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385
tert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111034313
tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926
tert-butyl 4-[N'-[2-(1-benzofuran-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111818069
tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111078745
1-tert-butyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 111079535
tert-butyl 4-[N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate
CID 111093098
tert-butyl 4-[N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111033920
tert-butyl 4-[N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111093516
tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111023278
tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110028875
tert-butyl 4-[N'-[[2-(dimethylamino)quinolin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111822347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111079564) is tert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCN(/C(N)=N/CCNc2ccc3ccccc3n2)CC1.I.
What is the InChIKey of tert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is RPDMMTXTEWWDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2.HI/c1-21(2,3)29-20(28)27-14-12-26(13-15-27)19(22)24-11-10-23-18-9-8-16-6-4-5-7-17(16)25-18;/h4-9H,10-15H2,1-3H3,(H2,22,24)(H,23,25);1H.
What are the key properties of tert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111079564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).