propan-2-yl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate

C17H33N3O3 — CID 111575563

IUPACpropan-2-yl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate
SMILESC/N=C(/NCCOC1CCCCCC1)NCCC(=O)OC(C)C
InChIInChI=1S/C17H33N3O3/c1-14(2)23-16(21)10-11-19-17(18-3)20-12-13-22-15-8-6-4-5-7-9-15/h14-15H,4-13H2,1-3H3,(H2,18,19,20)
InChIKeyTZILMTLHSXPJRL-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.23
Rot. Bonds8

About propan-2-yl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate

propan-2-yl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate (PubChem CID 111575563) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is propan-2-yl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate
PubChem CID111575563
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Namepropan-2-yl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate
SMILESC/N=C(/NCCOC1CCCCCC1)NCCC(=O)OC(C)C
InChIInChI=1S/C17H33N3O3/c1-14(2)23-16(21)10-11-19-17(18-3)20-12-13-22-15-8-6-4-5-7-9-15/h14-15H,4-13H2,1-3H3,(H2,18,19,20)
InChIKeyTZILMTLHSXPJRL-UHFFFAOYSA-N
XLogP2.23
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.23
H-Bond Donors ≤ 52
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

methyl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111575968
3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111397382
1-(2-cycloheptyloxyethyl)-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111576077
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111178790
1-(2-cyclopentyloxyethyl)-2-methyl-3-prop-2-ynylguanidine
CID 119149140
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111398059
1-(3-cyclopentyloxypropyl)-2-methyl-3-(4-methylpentyl)guanidine
CID 111943805
propan-2-yl 4-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]butanoate
CID 110061920
1-(2-cycloheptyloxyethyl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111575416
(2R)-2-amino-N-(2-cycloheptyloxyethyl)propanamide;hydrochloride
CID 119325372
propan-2-yl 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propanoate;hydroiodide
CID 110944771
methyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111576110

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate (CID 111575563) is propan-2-yl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate is C/N=C(/NCCOC1CCCCCC1)NCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate?
The InChIKey is TZILMTLHSXPJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-14(2)23-16(21)10-11-19-17(18-3)20-12-13-22-15-8-6-4-5-7-9-15/h14-15H,4-13H2,1-3H3,(H2,18,19,20).
What are the key properties of propan-2-yl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate?
propan-2-yl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate has a molecular weight of 327.47 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate is sourced from PubChem (CID 111575563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).