ethyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide

C19H31IN4O2 — CID 111415842

IUPACethyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
SMILESCCOC(=O)c1ccc(CN/C(=N/C)NCCN2CCCCC2)cc1.I
InChIInChI=1S/C19H30N4O2.HI/c1-3-25-18(24)17-9-7-16(8-10-17)15-22-19(20-2)21-11-14-23-12-5-4-6-13-23;/h7-10H,3-6,11-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyTZHNWCVAPQTDCD-UHFFFAOYSA-N
MW474.39 g/mol
LogP2.63
Rot. Bonds7

About ethyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide

ethyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide (PubChem CID 111415842) has the molecular formula C19H31IN4O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is ethyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
PubChem CID111415842
Molecular FormulaC19H31IN4O2
Molecular Weight474.39 g/mol
Exact Mass474.15
IUPAC Nameethyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
SMILESCCOC(=O)c1ccc(CN/C(=N/C)NCCN2CCCCC2)cc1.I
InChIInChI=1S/C19H30N4O2.HI/c1-3-25-18(24)17-9-7-16(8-10-17)15-22-19(20-2)21-11-14-23-12-5-4-6-13-23;/h7-10H,3-6,11-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyTZHNWCVAPQTDCD-UHFFFAOYSA-N
XLogP2.63
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111415621
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111181694
ethyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111412999
4-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111325431
ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate
CID 111179975
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415458
ethyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzoate
CID 111198968
2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036407
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416938
ethyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111880652
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111967974
N-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410988

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide?
The IUPAC name of ethyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide (CID 111415842) is ethyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide?
The canonical SMILES for ethyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide is CCOC(=O)c1ccc(CN/C(=N/C)NCCN2CCCCC2)cc1.I.
What is the InChIKey of ethyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide?
The InChIKey is TZHNWCVAPQTDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.HI/c1-3-25-18(24)17-9-7-16(8-10-17)15-22-19(20-2)21-11-14-23-12-5-4-6-13-23;/h7-10H,3-6,11-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of ethyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide?
ethyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111415842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).