methyl 5-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide

C16H29IN4O3 — CID 111587156

IUPACmethyl 5-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCCCCC(=O)OC.I
InChIInChI=1S/C16H28N4O3.HI/c1-5-17-16(18-9-7-6-8-15(21)22-4)19-11-13-10-14(12(2)3)20-23-13;/h10,12H,5-9,11H2,1-4H3,(H2,17,18,19);1H
InChIKeyPRIWMTCNQKNVQF-UHFFFAOYSA-N
MW452.34 g/mol
LogP2.81
Rot. Bonds9

About methyl 5-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide

methyl 5-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide (PubChem CID 111587156) has the molecular formula C16H29IN4O3 and a molecular weight of 452.34 g/mol. Its IUPAC name is methyl 5-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide
PubChem CID111587156
Molecular FormulaC16H29IN4O3
Molecular Weight452.34 g/mol
Exact Mass452.13
IUPAC Namemethyl 5-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCCCCC(=O)OC.I
InChIInChI=1S/C16H28N4O3.HI/c1-5-17-16(18-9-7-6-8-15(21)22-4)19-11-13-10-14(12(2)3)20-23-13;/h10,12H,5-9,11H2,1-4H3,(H2,17,18,19);1H
InChIKeyPRIWMTCNQKNVQF-UHFFFAOYSA-N
XLogP2.81
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 52.81
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 5-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-3-(3-methoxypropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584560
1-ethyl-3-(4-methylpentyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585503
1-(3-butoxypropyl)-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584541
1-[4-(diethylamino)butyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587431
1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584946
1-[3-(diethylamino)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586499
methyl 7-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]heptanoate
CID 111585791
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584192
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585739
1-ethyl-3-propan-2-yl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111791922
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585178
1-ethyl-3-(5-methoxypentyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674831

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide (CID 111587156) is methyl 5-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide is CCN/C(=N\Cc1cc(C(C)C)no1)NCCCCC(=O)OC.I.
What is the InChIKey of methyl 5-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide?
The InChIKey is PRIWMTCNQKNVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3.HI/c1-5-17-16(18-9-7-6-8-15(21)22-4)19-11-13-10-14(12(2)3)20-23-13;/h10,12H,5-9,11H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of methyl 5-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide?
methyl 5-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide has a molecular weight of 452.34 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111587156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).