methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate

C12H25N3O2 — CID 110965079

IUPACmethyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)NC(C)(C)C
InChIInChI=1S/C12H25N3O2/c1-12(2,3)15-11(13-4)14-9-7-6-8-10(16)17-5/h6-9H2,1-5H3,(H2,13,14,15)
InChIKeyUCZWGKLKNDDLPW-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.29
Rot. Bonds5

About methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate

methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate (PubChem CID 110965079) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate
PubChem CID110965079
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Namemethyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)NC(C)(C)C
InChIInChI=1S/C12H25N3O2/c1-12(2,3)15-11(13-4)14-9-7-6-8-10(16)17-5/h6-9H2,1-5H3,(H2,13,14,15)
InChIKeyUCZWGKLKNDDLPW-UHFFFAOYSA-N
XLogP1.29
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.29
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

methyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111384225
methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate
CID 111226133
methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate
CID 111869686
methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111607172
methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111883522
methyl 5-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 110940117
methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 110976362
methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111711118
methyl 7-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111610591
methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate
CID 111628168
methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111383586
methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate
CID 111204694

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate?
The IUPAC name of methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate (CID 110965079) is methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate.
What is the SMILES notation for methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate?
The canonical SMILES for methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate is C/N=C(\NCCCCC(=O)OC)NC(C)(C)C.
What is the InChIKey of methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate?
The InChIKey is UCZWGKLKNDDLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-12(2,3)15-11(13-4)14-9-7-6-8-10(16)17-5/h6-9H2,1-5H3,(H2,13,14,15).
What are the key properties of methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate?
methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate has a molecular weight of 243.35 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate is sourced from PubChem (CID 110965079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).