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

C20H29N5O3 — CID 111991367

IUPACN-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCNC(=O)c1ccccc1O
InChIInChI=1S/C20H29N5O3/c1-5-21-19(25-13-17-24-12-16(28-17)20(2,3)4)23-11-10-22-18(27)14-8-6-7-9-15(14)26/h6-9,12,26H,5,10-11,13H2,1-4H3,(H,22,27)(H2,21,23,25)
InChIKeyLOAZCKVGRCYNJZ-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.16
Rot. Bonds7

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

N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide (PubChem CID 111991367) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide
PubChem CID111991367
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC NameN-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCNC(=O)c1ccccc1O
InChIInChI=1S/C20H29N5O3/c1-5-21-19(25-13-17-24-12-16(28-17)20(2,3)4)23-11-10-22-18(27)14-8-6-7-9-15(14)26/h6-9,12,26H,5,10-11,13H2,1-4H3,(H,22,27)(H2,21,23,25)
InChIKeyLOAZCKVGRCYNJZ-UHFFFAOYSA-N
XLogP2.16
TPSA111.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111991366
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111592823
N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111594321
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine
CID 111592737
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111592567
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(2,6-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111593505
3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111595832
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111593778
N-[2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111179698
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111595522
N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide
CID 111987239
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-phenylpropyl)guanidine
CID 111593790

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide?
The IUPAC name of N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide (CID 111991367) is N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide?
The canonical SMILES for N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCNC(=O)c1ccccc1O.
What is the InChIKey of N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide?
The InChIKey is LOAZCKVGRCYNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-5-21-19(25-13-17-24-12-16(28-17)20(2,3)4)23-11-10-22-18(27)14-8-6-7-9-15(14)26/h6-9,12,26H,5,10-11,13H2,1-4H3,(H,22,27)(H2,21,23,25).
What are the key properties of N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide?
N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide has a molecular weight of 387.48 g/mol, XLogP of 2.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide is sourced from PubChem (CID 111991367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).