ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate

C16H25N3O2 — CID 111179975

IUPACethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN/C(=N/C)NCC(C)C)cc1
InChIInChI=1S/C16H25N3O2/c1-5-21-15(20)14-8-6-13(7-9-14)11-19-16(17-4)18-10-12(2)3/h6-9,12H,5,10-11H2,1-4H3,(H2,17,18,19)
InChIKeyMXOIWHAGROCOHF-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.18
Rot. Bonds6

About ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate

ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate (PubChem CID 111179975) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate
PubChem CID111179975
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nameethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN/C(=N/C)NCC(C)C)cc1
InChIInChI=1S/C16H25N3O2/c1-5-21-15(20)14-8-6-13(7-9-14)11-19-16(17-4)18-10-12(2)3/h6-9,12H,5,10-11H2,1-4H3,(H2,17,18,19)
InChIKeyMXOIWHAGROCOHF-UHFFFAOYSA-N
XLogP2.18
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111179369
ethyl 4-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111956691
N-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111179509
ethyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzoate
CID 111198968
ethyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111880652
ethyl 4-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzoate
CID 111522444
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111177914
ethyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111415842
ethyl 4-[[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111932295
ethyl 4-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111013274
ethyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111412999
ethyl 4-[(4-aminopentanoylamino)methyl]benzoate
CID 120561148

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate (CID 111179975) is ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate is CCOC(=O)c1ccc(CN/C(=N/C)NCC(C)C)cc1.
What is the InChIKey of ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate?
The InChIKey is MXOIWHAGROCOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-5-21-15(20)14-8-6-13(7-9-14)11-19-16(17-4)18-10-12(2)3/h6-9,12H,5,10-11H2,1-4H3,(H2,17,18,19).
What are the key properties of ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate?
ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate has a molecular weight of 291.40 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate is sourced from PubChem (CID 111179975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).