2-[(N'-methylcarbamimidoyl)amino]ethyl octanoate

C12H25N3O2 — CID 87515035

IUPAC2-[(N'-methylcarbamimidoyl)amino]ethyl octanoate
SMILESCCCCCCCC(=O)OCCN/C(N)=N/C
InChIInChI=1S/C12H25N3O2/c1-3-4-5-6-7-8-11(16)17-10-9-15-12(13)14-2/h3-10H2,1-2H3,(H3,13,14,15)
InChIKeyYQCVDMUVAMCMRP-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.42
Rot. Bonds9

About 2-[(N'-methylcarbamimidoyl)amino]ethyl octanoate

2-[(N'-methylcarbamimidoyl)amino]ethyl octanoate (PubChem CID 87515035) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[(N'-methylcarbamimidoyl)amino]ethyl octanoate.

Molecular Properties

Compound Name2-[(N'-methylcarbamimidoyl)amino]ethyl octanoate
PubChem CID87515035
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name2-[(N'-methylcarbamimidoyl)amino]ethyl octanoate
SMILESCCCCCCCC(=O)OCCN/C(N)=N/C
InChIInChI=1S/C12H25N3O2/c1-3-4-5-6-7-8-11(16)17-10-9-15-12(13)14-2/h3-10H2,1-2H3,(H3,13,14,15)
InChIKeyYQCVDMUVAMCMRP-UHFFFAOYSA-N
XLogP1.42
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.42
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

2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl decanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl dodecanoate;2-[(2-amino-2-sulfanylideneethanethioyl)amino]ethyl octanoate
CID 158190903
2-(2-nonanoyloxyethylamino)ethyl nonanoate
CID 101278322
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
2-(ethylamino)ethyl tetradecanoate
CID 22321443
dotriacontyl pentacosanoate
CID 168953252
henicosyl pentacosanoate
CID 170167377
pentacosyl hexadecanoate
CID 71330492
hentriacontyl hexadecanoate
CID 172856688
1-O-heptyl 7-O-undecyl heptanedioate
CID 91718424
docosyl tridecanoate
CID 141251166
10-O-octyl 1-O-pentyl decanedioate
CID 91729267

Frequently Asked Questions

What is the IUPAC name of 2-[(N'-methylcarbamimidoyl)amino]ethyl octanoate?
The IUPAC name of 2-[(N'-methylcarbamimidoyl)amino]ethyl octanoate (CID 87515035) is 2-[(N'-methylcarbamimidoyl)amino]ethyl octanoate.
What is the SMILES notation for 2-[(N'-methylcarbamimidoyl)amino]ethyl octanoate?
The canonical SMILES for 2-[(N'-methylcarbamimidoyl)amino]ethyl octanoate is CCCCCCCC(=O)OCCN/C(N)=N/C.
What is the InChIKey of 2-[(N'-methylcarbamimidoyl)amino]ethyl octanoate?
The InChIKey is YQCVDMUVAMCMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-3-4-5-6-7-8-11(16)17-10-9-15-12(13)14-2/h3-10H2,1-2H3,(H3,13,14,15).
What are the key properties of 2-[(N'-methylcarbamimidoyl)amino]ethyl octanoate?
2-[(N'-methylcarbamimidoyl)amino]ethyl octanoate has a molecular weight of 243.35 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N'-methylcarbamimidoyl)amino]ethyl octanoate is sourced from PubChem (CID 87515035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).