methyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate

C15H30N4O3 — CID 111384225

IUPACmethyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate
SMILESC/N=C(\NCCCCCC(=O)OC)NCC(=O)NC(C)(C)C
InChIInChI=1S/C15H30N4O3/c1-15(2,3)19-12(20)11-18-14(16-4)17-10-8-6-7-9-13(21)22-5/h6-11H2,1-5H3,(H,19,20)(H2,16,17,18)
InChIKeyCQTRFPRXZQIDQO-UHFFFAOYSA-N
MW314.43 g/mol
LogP0.80
Rot. Bonds8

About methyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate

methyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate (PubChem CID 111384225) has the molecular formula C15H30N4O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is methyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate
PubChem CID111384225
Molecular FormulaC15H30N4O3
Molecular Weight314.43 g/mol
Exact Mass314.23
IUPAC Namemethyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate
SMILESC/N=C(\NCCCCCC(=O)OC)NCC(=O)NC(C)(C)C
InChIInChI=1S/C15H30N4O3/c1-15(2,3)19-12(20)11-18-14(16-4)17-10-8-6-7-9-13(21)22-5/h6-11H2,1-5H3,(H,19,20)(H2,16,17,18)
InChIKeyCQTRFPRXZQIDQO-UHFFFAOYSA-N
XLogP0.80
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze methyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate with MolForge

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Related Compounds

methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111383586
methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111383585
methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate
CID 110965079
N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide
CID 111128589
N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111128588
N-tert-butyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]acetamide
CID 111149820
methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate
CID 111226133
methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111883522
N-tert-butyl-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 111223979
methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111607172
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111240098
methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 110976362

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate (CID 111384225) is methyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate is C/N=C(\NCCCCCC(=O)OC)NCC(=O)NC(C)(C)C.
What is the InChIKey of methyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate?
The InChIKey is CQTRFPRXZQIDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O3/c1-15(2,3)19-12(20)11-18-14(16-4)17-10-8-6-7-9-13(21)22-5/h6-11H2,1-5H3,(H,19,20)(H2,16,17,18).
What are the key properties of methyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate?
methyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate has a molecular weight of 314.43 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate is sourced from PubChem (CID 111384225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).