methyl 3-[[3-[[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-methylcarbamimidoyl]amino]piperidin-1-yl]methyl]benzoate

C21H27ClN8O3 — CID 138599215

IUPACmethyl 3-[[3-[[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-methylcarbamimidoyl]amino]piperidin-1-yl]methyl]benzoate
SMILESC/N=C(/NC(=O)c1nc(Cl)c(N)nc1N)NC1CCCN(Cc2cccc(C(=O)OC)c2)C1
InChIInChI=1S/C21H27ClN8O3/c1-25-21(29-19(31)15-17(23)28-18(24)16(22)27-15)26-14-7-4-8-30(11-14)10-12-5-3-6-13(9-12)20(32)33-2/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H4,23,24,28)(H2,25,26,29,31)
InChIKeySSACZKIVIFUFRL-UHFFFAOYSA-N
MW474.95 g/mol
LogP1.05
Rot. Bonds5

About methyl 3-[[3-[[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-methylcarbamimidoyl]amino]piperidin-1-yl]methyl]benzoate

methyl 3-[[3-[[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-methylcarbamimidoyl]amino]piperidin-1-yl]methyl]benzoate (PubChem CID 138599215) has the molecular formula C21H27ClN8O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is methyl 3-[[3-[[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-methylcarbamimidoyl]amino]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-methylcarbamimidoyl]amino]piperidin-1-yl]methyl]benzoate
PubChem CID138599215
Molecular FormulaC21H27ClN8O3
Molecular Weight474.95 g/mol
Exact Mass474.19
IUPAC Namemethyl 3-[[3-[[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-methylcarbamimidoyl]amino]piperidin-1-yl]methyl]benzoate
SMILESC/N=C(/NC(=O)c1nc(Cl)c(N)nc1N)NC1CCCN(Cc2cccc(C(=O)OC)c2)C1
InChIInChI=1S/C21H27ClN8O3/c1-25-21(29-19(31)15-17(23)28-18(24)16(22)27-15)26-14-7-4-8-30(11-14)10-12-5-3-6-13(9-12)20(32)33-2/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H4,23,24,28)(H2,25,26,29,31)
InChIKeySSACZKIVIFUFRL-UHFFFAOYSA-N
XLogP1.05
TPSA160.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

methyl 3-[[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate
CID 90073585
1-amino-3-(1-benzylpiperidin-3-yl)-2-methylguanidine
CID 116510957
3,5-diamino-N-[N'-[(3S)-1-benzylpyrrolidin-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide chloride
CID 162330319
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
3,5-diamino-6-chloro-N-[1-[3-(4-ethoxyphenyl)propyl]piperidin-3-yl]pyrazine-2-carboxamide
CID 137445618
methyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 120837370
(3S)-3-[[3-amino-6-(3-methoxycarbonylphenyl)pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 68651226
2-[3-[[[N-(1-benzylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992838
methyl 3-[[(3S)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate
CID 25486979
2-chloro-N-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]benzamide
CID 25449017
1-(1-benzylpyrrolidin-3-yl)-3-cyclobutyl-2-methylguanidine
CID 119146341
methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 158081850

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-methylcarbamimidoyl]amino]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-[[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-methylcarbamimidoyl]amino]piperidin-1-yl]methyl]benzoate (CID 138599215) is methyl 3-[[3-[[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-methylcarbamimidoyl]amino]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-methylcarbamimidoyl]amino]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-[[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-methylcarbamimidoyl]amino]piperidin-1-yl]methyl]benzoate is C/N=C(/NC(=O)c1nc(Cl)c(N)nc1N)NC1CCCN(Cc2cccc(C(=O)OC)c2)C1.
What is the InChIKey of methyl 3-[[3-[[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-methylcarbamimidoyl]amino]piperidin-1-yl]methyl]benzoate?
The InChIKey is SSACZKIVIFUFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN8O3/c1-25-21(29-19(31)15-17(23)28-18(24)16(22)27-15)26-14-7-4-8-30(11-14)10-12-5-3-6-13(9-12)20(32)33-2/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H4,23,24,28)(H2,25,26,29,31).
What are the key properties of methyl 3-[[3-[[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-methylcarbamimidoyl]amino]piperidin-1-yl]methyl]benzoate?
methyl 3-[[3-[[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-methylcarbamimidoyl]amino]piperidin-1-yl]methyl]benzoate has a molecular weight of 474.95 g/mol, XLogP of 1.05, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-methylcarbamimidoyl]amino]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 138599215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).