tert-butyl 2-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

C22H42IN5O3 — CID 111569624

IUPACtert-butyl 2-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(/NCC1CCCCN1C(=O)OC(C)(C)C)NCC1(C(=O)N(C)C)CCCC1.I
InChIInChI=1S/C22H41N5O3.HI/c1-21(2,3)30-20(29)27-14-10-7-11-17(27)15-24-19(23-4)25-16-22(12-8-9-13-22)18(28)26(5)6;/h17H,7-16H2,1-6H3,(H2,23,24,25);1H
InChIKeyAYJUJYCFFIJEII-UHFFFAOYSA-N
MW551.51 g/mol
LogP3.21
Rot. Bonds5

About tert-butyl 2-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 2-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111569624) has the molecular formula C22H42IN5O3 and a molecular weight of 551.51 g/mol. Its IUPAC name is tert-butyl 2-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111569624
Molecular FormulaC22H42IN5O3
Molecular Weight551.51 g/mol
Exact Mass551.23
IUPAC Nametert-butyl 2-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(/NCC1CCCCN1C(=O)OC(C)(C)C)NCC1(C(=O)N(C)C)CCCC1.I
InChIInChI=1S/C22H41N5O3.HI/c1-21(2,3)30-20(29)27-14-10-7-11-17(27)15-24-19(23-4)25-16-22(12-8-9-13-22)18(28)26(5)6;/h17H,7-16H2,1-6H3,(H2,23,24,25);1H
InChIKeyAYJUJYCFFIJEII-UHFFFAOYSA-N
XLogP3.21
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

tert-butyl 2-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111605363
tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110980602
tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate
CID 110980603
tert-butyl 2-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110943891
N,N-dimethyl-1-[[[N'-methyl-N-[(2-methylcyclopropyl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 119140417
tert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111945434
N,N-dimethyl-1-[[[N'-methyl-N-(oxan-4-ylmethyl)carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 119140447
tert-butyl 2-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109428492
tert-butyl N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111570756
tert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111236937
1-[[[N-(2,2-dimethylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 119140423
N,N-dimethyl-1-[[[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 119140421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 2-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111569624) is tert-butyl 2-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 2-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 2-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is C/N=C(/NCC1CCCCN1C(=O)OC(C)(C)C)NCC1(C(=O)N(C)C)CCCC1.I.
What is the InChIKey of tert-butyl 2-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is AYJUJYCFFIJEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O3.HI/c1-21(2,3)30-20(29)27-14-10-7-11-17(27)15-24-19(23-4)25-16-22(12-8-9-13-22)18(28)26(5)6;/h17H,7-16H2,1-6H3,(H2,23,24,25);1H.
What are the key properties of tert-butyl 2-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 2-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 551.51 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111569624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).