tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C19H40IN5O2 — CID 111320565

IUPACtert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCN(C)C(=O)OC(C)(C)C)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C19H39N5O2.HI/c1-18(2,3)26-17(25)23(7)14-11-21-16(20-6)22-15-19(4,5)24-12-9-8-10-13-24;/h8-15H2,1-7H3,(H2,20,21,22);1H
InChIKeyBGHDMRLLQIGVLJ-UHFFFAOYSA-N
MW497.47 g/mol
LogP2.90
Rot. Bonds6

About tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111320565) has the molecular formula C19H40IN5O2 and a molecular weight of 497.47 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111320565
Molecular FormulaC19H40IN5O2
Molecular Weight497.47 g/mol
Exact Mass497.22
IUPAC Nametert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCN(C)C(=O)OC(C)(C)C)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C19H39N5O2.HI/c1-18(2,3)26-17(25)23(7)14-11-21-16(20-6)22-15-19(4,5)24-12-9-8-10-13-24;/h8-15H2,1-7H3,(H2,20,21,22);1H
InChIKeyBGHDMRLLQIGVLJ-UHFFFAOYSA-N
XLogP2.90
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
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'}

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Related Compounds

tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate
CID 111314234
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111838104
tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propan-2-yl]carbamate
CID 111774992
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111652282
3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111320173
tert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111691913
1-(cyclopropylmethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320147
tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111385196
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111321306
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-(2-methylsulfonylethyl)guanidine
CID 111320728
2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111967484
1-(cyclopropylmethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320148

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111320565) is tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCN(C)C(=O)OC(C)(C)C)NCC(C)(C)N1CCCCC1.I.
What is the InChIKey of tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is BGHDMRLLQIGVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O2.HI/c1-18(2,3)26-17(25)23(7)14-11-21-16(20-6)22-15-19(4,5)24-12-9-8-10-13-24;/h8-15H2,1-7H3,(H2,20,21,22);1H.
What are the key properties of tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 497.47 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111320565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).