2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide

C20H29N5O2 — CID 111593330

IUPAC2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
SMILESC/N=C(/NCC(=O)NCCc1ccccc1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C20H29N5O2/c1-20(2,3)16-12-23-18(27-16)14-25-19(21-4)24-13-17(26)22-11-10-15-8-6-5-7-9-15/h5-9,12H,10-11,13-14H2,1-4H3,(H,22,26)(H2,21,24,25)
InChIKeyHEBGNAJIAGGQAJ-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.00
Rot. Bonds7

About 2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide

2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide (PubChem CID 111593330) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
PubChem CID111593330
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
SMILESC/N=C(/NCC(=O)NCCc1ccccc1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C20H29N5O2/c1-20(2,3)16-12-23-18(27-16)14-25-19(21-4)24-13-17(26)22-11-10-15-8-6-5-7-9-15/h5-9,12H,10-11,13-14H2,1-4H3,(H,22,26)(H2,21,24,25)
InChIKeyHEBGNAJIAGGQAJ-UHFFFAOYSA-N
XLogP2.00
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.00
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'}

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Related Compounds

N-[4-[2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111595768
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111594797
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111594796
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792852
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111594732
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine
CID 111594426
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111594498
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111593576
2-[(N'-methyl-N-propylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111226914
2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111948604
2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111799457
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111592344

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide (CID 111593330) is 2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide is C/N=C(/NCC(=O)NCCc1ccccc1)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide?
The InChIKey is HEBGNAJIAGGQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-20(2,3)16-12-23-18(27-16)14-25-19(21-4)24-13-17(26)22-11-10-15-8-6-5-7-9-15/h5-9,12H,10-11,13-14H2,1-4H3,(H,22,26)(H2,21,24,25).
What are the key properties of 2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide?
2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide has a molecular weight of 371.49 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 111593330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).