ethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate

C19H31N3O2 — CID 111901233

IUPACethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCN/C(=N\C)NCc1cccc(C)c1
InChIInChI=1S/C19H31N3O2/c1-4-24-18(23)12-7-5-6-8-13-21-19(20-3)22-15-17-11-9-10-16(2)14-17/h9-11,14H,4-8,12-13,15H2,1-3H3,(H2,20,21,22)
InChIKeyATABDILIXGSWHC-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.17
Rot. Bonds10

About ethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate

ethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate (PubChem CID 111901233) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is ethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate
PubChem CID111901233
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Nameethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCN/C(=N\C)NCc1cccc(C)c1
InChIInChI=1S/C19H31N3O2/c1-4-24-18(23)12-7-5-6-8-13-21-19(20-3)22-15-17-11-9-10-16(2)14-17/h9-11,14H,4-8,12-13,15H2,1-3H3,(H2,20,21,22)
InChIKeyATABDILIXGSWHC-UHFFFAOYSA-N
XLogP3.17
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.17
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'}

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Related Compounds

ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate
CID 110954738
ethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111396415
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111226214
ethyl 7-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111175461
methyl 6-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111875890
ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111264730
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111226213
methyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110954611
methyl 6-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]hexanoate
CID 111245449
ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate
CID 111135947
2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627178
ethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate
CID 111899297

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate?
The IUPAC name of ethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate (CID 111901233) is ethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate.
What is the SMILES notation for ethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate?
The canonical SMILES for ethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate is CCOC(=O)CCCCCCN/C(=N\C)NCc1cccc(C)c1.
What is the InChIKey of ethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate?
The InChIKey is ATABDILIXGSWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-4-24-18(23)12-7-5-6-8-13-21-19(20-3)22-15-17-11-9-10-16(2)14-17/h9-11,14H,4-8,12-13,15H2,1-3H3,(H2,20,21,22).
What are the key properties of ethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate?
ethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate has a molecular weight of 333.48 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111901233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).