2,2-dimethyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide

C18H33N5O2 — CID 111676454

IUPAC2,2-dimethyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide
SMILESCCC(CC)c1cc(CN/C(=N/C)NCCNC(=O)C(C)(C)C)on1
InChIInChI=1S/C18H33N5O2/c1-7-13(8-2)15-11-14(25-23-15)12-22-17(19-6)21-10-9-20-16(24)18(3,4)5/h11,13H,7-10,12H2,1-6H3,(H,20,24)(H2,19,21,22)
InChIKeyXYAAPFAEJDWIKY-UHFFFAOYSA-N
MW351.50 g/mol
LogP2.41
Rot. Bonds8

About 2,2-dimethyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide

2,2-dimethyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide (PubChem CID 111676454) has the molecular formula C18H33N5O2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide
PubChem CID111676454
Molecular FormulaC18H33N5O2
Molecular Weight351.50 g/mol
Exact Mass351.26
IUPAC Name2,2-dimethyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide
SMILESCCC(CC)c1cc(CN/C(=N/C)NCCNC(=O)C(C)(C)C)on1
InChIInChI=1S/C18H33N5O2/c1-7-13(8-2)15-11-14(25-23-15)12-22-17(19-6)21-10-9-20-16(24)18(3,4)5/h11,13H,7-10,12H2,1-6H3,(H,20,24)(H2,19,21,22)
InChIKeyXYAAPFAEJDWIKY-UHFFFAOYSA-N
XLogP2.41
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111675459
1-(3,3-dimethylbutyl)-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675950
2-methyl-1-(2-methylsulfonylethyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675400
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111513341
1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675519
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675225
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674661
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676175
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111676244
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675789
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111518954
N,N-dimethyl-4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111675929

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide (CID 111676454) is 2,2-dimethyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide is CCC(CC)c1cc(CN/C(=N/C)NCCNC(=O)C(C)(C)C)on1.
What is the InChIKey of 2,2-dimethyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide?
The InChIKey is XYAAPFAEJDWIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O2/c1-7-13(8-2)15-11-14(25-23-15)12-22-17(19-6)21-10-9-20-16(24)18(3,4)5/h11,13H,7-10,12H2,1-6H3,(H,20,24)(H2,19,21,22).
What are the key properties of 2,2-dimethyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide?
2,2-dimethyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide has a molecular weight of 351.50 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide is sourced from PubChem (CID 111676454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).