methyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate

C16H25N3O3 — CID 111418383

IUPACmethyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate
SMILESC/N=C(/NCCCOc1ccccc1)NCC(C)C(=O)OC
InChIInChI=1S/C16H25N3O3/c1-13(15(20)21-3)12-19-16(17-2)18-10-7-11-22-14-8-5-4-6-9-14/h4-6,8-9,13H,7,10-12H2,1-3H3,(H2,17,18,19)
InChIKeyKNTIJHGCLGACOV-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.43
Rot. Bonds8

About methyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate

methyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate (PubChem CID 111418383) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate
PubChem CID111418383
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Namemethyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate
SMILESC/N=C(/NCCCOc1ccccc1)NCC(C)C(=O)OC
InChIInChI=1S/C16H25N3O3/c1-13(15(20)21-3)12-19-16(17-2)18-10-7-11-22-14-8-5-4-6-9-14/h4-6,8-9,13H,7,10-12H2,1-3H3,(H2,17,18,19)
InChIKeyKNTIJHGCLGACOV-UHFFFAOYSA-N
XLogP1.43
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.43
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

2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111005613
methyl 2-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111135278
methyl 3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111390285
methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate
CID 111417601
methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate
CID 111005121
methyl 3-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111883231
2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine
CID 110979141
methyl 4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzoate
CID 111005357
1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 110914105
2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 110979140
2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 110978538
2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine
CID 111787651

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate (CID 111418383) is methyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate is C/N=C(/NCCCOc1ccccc1)NCC(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate?
The InChIKey is KNTIJHGCLGACOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-13(15(20)21-3)12-19-16(17-2)18-10-7-11-22-14-8-5-4-6-9-14/h4-6,8-9,13H,7,10-12H2,1-3H3,(H2,17,18,19).
What are the key properties of methyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate?
methyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate has a molecular weight of 307.39 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111418383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).