ethyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzoate

C21H27N3O2 — CID 111198968

IUPACethyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN/C(=N/C)NCCCc2ccccc2)cc1
InChIInChI=1S/C21H27N3O2/c1-3-26-20(25)19-13-11-18(12-14-19)16-24-21(22-2)23-15-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-14H,3,7,10,15-16H2,1-2H3,(H2,22,23,24)
InChIKeyXQTIZUDWRVVXMB-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.16
Rot. Bonds8

About ethyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzoate

ethyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzoate (PubChem CID 111198968) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is ethyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzoate
PubChem CID111198968
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Nameethyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN/C(=N/C)NCCCc2ccccc2)cc1
InChIInChI=1S/C21H27N3O2/c1-3-26-20(25)19-13-11-18(12-14-19)16-24-21(22-2)23-15-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-14H,3,7,10,15-16H2,1-2H3,(H2,22,23,24)
InChIKeyXQTIZUDWRVVXMB-UHFFFAOYSA-N
XLogP3.16
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.16
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

4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111198841
methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111199397
ethyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111880652
ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate
CID 111179975
ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate
CID 110954738
N,N-dimethyl-4-[[[N'-methyl-N-(5-phenylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873942
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199230
ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate
CID 111135947
ethyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111415842
ethyl 4-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzoate
CID 111552202
ethyl 4-[[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111932295
ethyl 4-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111650977

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzoate (CID 111198968) is ethyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzoate is CCOC(=O)c1ccc(CN/C(=N/C)NCCCc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzoate?
The InChIKey is XQTIZUDWRVVXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-3-26-20(25)19-13-11-18(12-14-19)16-24-21(22-2)23-15-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-14H,3,7,10,15-16H2,1-2H3,(H2,22,23,24).
What are the key properties of ethyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzoate?
ethyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzoate has a molecular weight of 353.47 g/mol, XLogP of 3.16, 8 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-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzoate is sourced from PubChem (CID 111198968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).