3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide

C20H30N6O2 — CID 111595832

IUPAC3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCC(=O)Nc1ccc(C)cn1
InChIInChI=1S/C20H30N6O2/c1-6-21-19(25-13-18-24-12-15(28-18)20(3,4)5)22-10-9-17(27)26-16-8-7-14(2)11-23-16/h7-8,11-12H,6,9-10,13H2,1-5H3,(H2,21,22,25)(H,23,26,27)
InChIKeyCTESPJXOYUBINF-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.76
Rot. Bonds7

About 3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide

3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (PubChem CID 111595832) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
PubChem CID111595832
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCC(=O)Nc1ccc(C)cn1
InChIInChI=1S/C20H30N6O2/c1-6-21-19(25-13-18-24-12-15(28-18)20(3,4)5)22-10-9-17(27)26-16-8-7-14(2)11-23-16/h7-8,11-12H,6,9-10,13H2,1-5H3,(H2,21,22,25)(H,23,26,27)
InChIKeyCTESPJXOYUBINF-UHFFFAOYSA-N
XLogP2.76
TPSA104.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
CID 111593319
3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111899211
3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111180452
3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111603949
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111175316
3-[bis(ethylamino)methylideneamino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110927806
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 111595840
3-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111314182
N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide
CID 111991367
3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110974911
N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111991366
3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111014825

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (CID 111595832) is 3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCC(=O)Nc1ccc(C)cn1.
What is the InChIKey of 3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The InChIKey is CTESPJXOYUBINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-6-21-19(25-13-18-24-12-15(28-18)20(3,4)5)22-10-9-17(27)26-16-8-7-14(2)11-23-16/h7-8,11-12H,6,9-10,13H2,1-5H3,(H2,21,22,25)(H,23,26,27).
What are the key properties of 3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide has a molecular weight of 386.50 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 111595832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).