tert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

C20H40IN5O2 — CID 111417184

IUPACtert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCN1CCCCC1)NCC1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C20H39N5O2.HI/c1-20(2,3)27-19(26)25-13-8-17(9-14-25)16-23-18(21-4)22-10-15-24-11-6-5-7-12-24;/h17H,5-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyANNAPWRQTAXFFG-UHFFFAOYSA-N
MW509.48 g/mol
LogP2.90
Rot. Bonds5

About tert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111417184) has the molecular formula C20H40IN5O2 and a molecular weight of 509.48 g/mol. Its IUPAC name is tert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111417184
Molecular FormulaC20H40IN5O2
Molecular Weight509.48 g/mol
Exact Mass509.22
IUPAC Nametert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCN1CCCCC1)NCC1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C20H39N5O2.HI/c1-20(2,3)27-19(26)25-13-8-17(9-14-25)16-23-18(21-4)22-10-15-24-11-6-5-7-12-24;/h17H,5-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyANNAPWRQTAXFFG-UHFFFAOYSA-N
XLogP2.90
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 52.90
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 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110927242
tert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111393178
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559899
tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111152269
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182
tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111629314
tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111406981
tert-butyl 4-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111181092
tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111224386
tert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 110942424
tert-butyl 4-[3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111261502
1-(2-cyclopropylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111604792

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111417184) is tert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is C/N=C(\NCCN1CCCCC1)NCC1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is ANNAPWRQTAXFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O2.HI/c1-20(2,3)27-19(26)25-13-8-17(9-14-25)16-23-18(21-4)22-10-15-24-11-6-5-7-12-24;/h17H,5-16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of tert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 509.48 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111417184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).