methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate

C17H27N3O2 — CID 111134975

IUPACmethyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate
SMILESC/N=C(\NCCCCCC(=O)OC)NCCc1ccccc1
InChIInChI=1S/C17H27N3O2/c1-18-17(19-13-8-4-7-11-16(21)22-2)20-14-12-15-9-5-3-6-10-15/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3,(H2,18,19,20)
InChIKeyMHJLCMLGNBLWLQ-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.13
Rot. Bonds9

About methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate

methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate (PubChem CID 111134975) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate
PubChem CID111134975
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Namemethyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate
SMILESC/N=C(\NCCCCCC(=O)OC)NCCc1ccccc1
InChIInChI=1S/C17H27N3O2/c1-18-17(19-13-8-4-7-11-16(21)22-2)20-14-12-15-9-5-3-6-10-15/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3,(H2,18,19,20)
InChIKeyMHJLCMLGNBLWLQ-UHFFFAOYSA-N
XLogP2.13
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate with MolForge

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Related Compounds

methyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110954611
methyl 7-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111357706
methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate
CID 111172561
methyl 5-[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111892208
methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate
CID 111417601
ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate
CID 111135947
methyl 8-oxo-8-(2-phenylethylamino)octanoate
CID 42600200
methyl 7-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111669553
methyl 7-[[N'-methyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111632181
methyl 6-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111669675
methyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111215231
methyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111589267

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate (CID 111134975) is methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate is C/N=C(\NCCCCCC(=O)OC)NCCc1ccccc1.
What is the InChIKey of methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate?
The InChIKey is MHJLCMLGNBLWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-18-17(19-13-8-4-7-11-16(21)22-2)20-14-12-15-9-5-3-6-10-15/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3,(H2,18,19,20).
What are the key properties of methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate?
methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate has a molecular weight of 305.42 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate is sourced from PubChem (CID 111134975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).