tert-butyl N-[3-[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]propyl]carbamate

C19H31N7O2 — CID 111886225

IUPACtert-butyl N-[3-[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]propyl]carbamate
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCc1nnc2ccccn12
InChIInChI=1S/C19H31N7O2/c1-5-20-17(21-11-8-12-23-18(27)28-19(2,3)4)22-13-10-16-25-24-15-9-6-7-14-26(15)16/h6-7,9,14H,5,8,10-13H2,1-4H3,(H,23,27)(H2,20,21,22)
InChIKeyFHDGVYJCHKKKDO-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.74
Rot. Bonds8

About tert-butyl N-[3-[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]propyl]carbamate

tert-butyl N-[3-[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]propyl]carbamate (PubChem CID 111886225) has the molecular formula C19H31N7O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl N-[3-[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]propyl]carbamate
PubChem CID111886225
Molecular FormulaC19H31N7O2
Molecular Weight389.50 g/mol
Exact Mass389.25
IUPAC Nametert-butyl N-[3-[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]propyl]carbamate
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCc1nnc2ccccn12
InChIInChI=1S/C19H31N7O2/c1-5-20-17(21-11-8-12-23-18(27)28-19(2,3)4)22-13-10-16-25-24-15-9-6-7-14-26(15)16/h6-7,9,14H,5,8,10-13H2,1-4H3,(H,23,27)(H2,20,21,22)
InChIKeyFHDGVYJCHKKKDO-UHFFFAOYSA-N
XLogP1.74
TPSA104.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887028
1-ethyl-2-(3-methoxypropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 110975960
1-ethyl-2-hexyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111160612
1-ethyl-2-(4-methylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111942395
1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111904388
1-ethyl-3-hexyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111761481
1-ethyl-2-(7-methyloctyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111204778
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015771
1,3-diethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 110914504
tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111194709
tert-butyl 3-[[N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465929
1-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111765149

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]propyl]carbamate (CID 111886225) is tert-butyl N-[3-[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]propyl]carbamate is CCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCc1nnc2ccccn12.
What is the InChIKey of tert-butyl N-[3-[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]propyl]carbamate?
The InChIKey is FHDGVYJCHKKKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O2/c1-5-20-17(21-11-8-12-23-18(27)28-19(2,3)4)22-13-10-16-25-24-15-9-6-7-14-26(15)16/h6-7,9,14H,5,8,10-13H2,1-4H3,(H,23,27)(H2,20,21,22).
What are the key properties of tert-butyl N-[3-[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]propyl]carbamate?
tert-butyl N-[3-[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]propyl]carbamate has a molecular weight of 389.50 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]propyl]carbamate is sourced from PubChem (CID 111886225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).