methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate

C16H25N3O3 — CID 111005121

IUPACmethyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)NCCOc1ccccc1
InChIInChI=1S/C16H25N3O3/c1-17-16(18-11-7-6-10-15(20)21-2)19-12-13-22-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13H2,1-2H3,(H2,17,18,19)
InChIKeyQKSBNJFVVKHZNS-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.57
Rot. Bonds9

About methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate

methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate (PubChem CID 111005121) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate
PubChem CID111005121
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Namemethyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)NCCOc1ccccc1
InChIInChI=1S/C16H25N3O3/c1-17-16(18-11-7-6-10-15(20)21-2)19-12-13-22-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13H2,1-2H3,(H2,17,18,19)
InChIKeyQKSBNJFVVKHZNS-UHFFFAOYSA-N
XLogP1.57
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.57
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 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate
CID 111417601
2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111006033
methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate
CID 111134975
methyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110954611
methyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 111273542
methyl 5-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 110940117
2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111005043
methyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate
CID 111418383
methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109461516
1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 110914105
methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 110976362
2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine
CID 111787651

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate?
The IUPAC name of methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate (CID 111005121) is methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate is C/N=C(\NCCCCC(=O)OC)NCCOc1ccccc1.
What is the InChIKey of methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate?
The InChIKey is QKSBNJFVVKHZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-17-16(18-11-7-6-10-15(20)21-2)19-12-13-22-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13H2,1-2H3,(H2,17,18,19).
What are the key properties of methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate?
methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate has a molecular weight of 307.39 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate is sourced from PubChem (CID 111005121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).