tert-butyl N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide

C19H34IN5O2 — CID 111770817

IUPACtert-butyl N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide
SMILESCCC(CC)(CN/C(=N\C)NCc1ccccn1)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H33N5O2.HI/c1-7-19(8-2,24-17(25)26-18(3,4)5)14-23-16(20-6)22-13-15-11-9-10-12-21-15;/h9-12H,7-8,13-14H2,1-6H3,(H,24,25)(H2,20,22,23);1H
InChIKeyRJGDBIZXDPWKOU-UHFFFAOYSA-N
MW491.42 g/mol
LogP3.45
Rot. Bonds7

About tert-butyl N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide

tert-butyl N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide (PubChem CID 111770817) has the molecular formula C19H34IN5O2 and a molecular weight of 491.42 g/mol. Its IUPAC name is tert-butyl N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide
PubChem CID111770817
Molecular FormulaC19H34IN5O2
Molecular Weight491.42 g/mol
Exact Mass491.18
IUPAC Nametert-butyl N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide
SMILESCCC(CC)(CN/C(=N\C)NCc1ccccn1)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H33N5O2.HI/c1-7-19(8-2,24-17(25)26-18(3,4)5)14-23-16(20-6)22-13-15-11-9-10-12-21-15;/h9-12H,7-8,13-14H2,1-6H3,(H,24,25)(H2,20,22,23);1H
InChIKeyRJGDBIZXDPWKOU-UHFFFAOYSA-N
XLogP3.45
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 53.45
H-Bond Donors ≤ 53
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-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110971226
tert-butyl N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 110971231
tert-butyl N-[3-[[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate
CID 109451693
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494061
tert-butyl N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate
CID 109430131
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110970222
2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970704
tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111781973
ethyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 110969189
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968678
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969518
tert-butyl N-[2-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide (CID 111770817) is tert-butyl N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide is CCC(CC)(CN/C(=N\C)NCc1ccccn1)NC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide?
The InChIKey is RJGDBIZXDPWKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2.HI/c1-7-19(8-2,24-17(25)26-18(3,4)5)14-23-16(20-6)22-13-15-11-9-10-12-21-15;/h9-12H,7-8,13-14H2,1-6H3,(H,24,25)(H2,20,22,23);1H.
What are the key properties of tert-butyl N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide?
tert-butyl N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide has a molecular weight of 491.42 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111770817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).