methyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate

C15H22ClN3O2 — CID 111175263

IUPACmethyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)NCc1ccccc1Cl
InChIInChI=1S/C15H22ClN3O2/c1-17-15(18-10-6-5-9-14(20)21-2)19-11-12-7-3-4-8-13(12)16/h3-4,7-8H,5-6,9-11H2,1-2H3,(H2,17,18,19)
InChIKeyXRZDGZAETGUHEO-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.35
Rot. Bonds7

About methyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate

methyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate (PubChem CID 111175263) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is methyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate
PubChem CID111175263
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Namemethyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)NCc1ccccc1Cl
InChIInChI=1S/C15H22ClN3O2/c1-17-15(18-10-6-5-9-14(20)21-2)19-11-12-7-3-4-8-13(12)16/h3-4,7-8H,5-6,9-11H2,1-2H3,(H2,17,18,19)
InChIKeyXRZDGZAETGUHEO-UHFFFAOYSA-N
XLogP2.35
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.35
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 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate with MolForge

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Related Compounds

ethyl 7-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111175461
methyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110954611
methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111848234
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111173966
methyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate
CID 43404503
methyl 5-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]pentanoate
CID 111375505
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111197790
methyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111720533
1-[(2-chlorophenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111175114
methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate
CID 111134975
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111197789
1-[(2-chlorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111175183

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate?
The IUPAC name of methyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate (CID 111175263) is methyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate is C/N=C(\NCCCCC(=O)OC)NCc1ccccc1Cl.
What is the InChIKey of methyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate?
The InChIKey is XRZDGZAETGUHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-17-15(18-10-6-5-9-14(20)21-2)19-11-12-7-3-4-8-13(12)16/h3-4,7-8H,5-6,9-11H2,1-2H3,(H2,17,18,19).
What are the key properties of methyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate?
methyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate has a molecular weight of 311.81 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate is sourced from PubChem (CID 111175263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).