tert-butyl N-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate

C19H33N5O2 — CID 111779263

IUPACtert-butyl N-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
SMILESCCN/C(=N\Cc1ccccn1)NCC(C)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H33N5O2/c1-7-20-17(23-13-16-10-8-9-11-21-16)22-12-15(2)14-24(6)18(25)26-19(3,4)5/h8-11,15H,7,12-14H2,1-6H3,(H2,20,22,23)
InChIKeyUIPRBJYQOGINTL-UHFFFAOYSA-N
MW363.51 g/mol
LogP2.64
Rot. Bonds7

About tert-butyl N-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate

tert-butyl N-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate (PubChem CID 111779263) has the molecular formula C19H33N5O2 and a molecular weight of 363.51 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
PubChem CID111779263
Molecular FormulaC19H33N5O2
Molecular Weight363.51 g/mol
Exact Mass363.26
IUPAC Nametert-butyl N-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
SMILESCCN/C(=N\Cc1ccccn1)NCC(C)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H33N5O2/c1-7-20-17(23-13-16-10-8-9-11-21-16)22-12-15(2)14-24(6)18(25)26-19(3,4)5/h8-11,15H,7,12-14H2,1-6H3,(H2,20,22,23)
InChIKeyUIPRBJYQOGINTL-UHFFFAOYSA-N
XLogP2.64
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.64
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'}

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Related Compounds

tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
CID 109420322
tert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
CID 111808792
tert-butyl N-[3-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117817
1-ethyl-3-(2-ethylbutyl)-2-(pyridin-2-ylmethyl)guanidine
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1-[2-(2,6-dichlorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970221
tert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111826193
tert-butyl N-[(2R)-3-(ethylcarbamoylamino)-2-methylpropyl]-N-methylcarbamate
CID 97028935
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
1-ethyl-3-[2-(4-methoxyphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 111547547
1-ethyl-3-propan-2-yl-2-(pyridin-2-ylmethyl)guanidine
CID 111123683
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969992
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 109492874

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate (CID 111779263) is tert-butyl N-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate is CCN/C(=N\Cc1ccccn1)NCC(C)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate?
The InChIKey is UIPRBJYQOGINTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2/c1-7-20-17(23-13-16-10-8-9-11-21-16)22-12-15(2)14-24(6)18(25)26-19(3,4)5/h8-11,15H,7,12-14H2,1-6H3,(H2,20,22,23).
What are the key properties of tert-butyl N-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate?
tert-butyl N-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate has a molecular weight of 363.51 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate is sourced from PubChem (CID 111779263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).