[carbamimidoyl(methyl)amino] octadecanoate

C20H41N3O2 — CID 141088289

IUPAC[carbamimidoyl(methyl)amino] octadecanoate
SMILES[H]/N=C(\N)N(C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H41N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)25-23(2)20(21)22/h3-18H2,1-2H3,(H3,21,22)
InChIKeyYSYGWOYLWHLFRX-UHFFFAOYSA-N
MW355.57 g/mol
LogP5.53
Rot. Bonds16

About [carbamimidoyl(methyl)amino] octadecanoate

[carbamimidoyl(methyl)amino] octadecanoate (PubChem CID 141088289) has the molecular formula C20H41N3O2 and a molecular weight of 355.57 g/mol. Its IUPAC name is [carbamimidoyl(methyl)amino] octadecanoate.

Molecular Properties

Compound Name[carbamimidoyl(methyl)amino] octadecanoate
PubChem CID141088289
Molecular FormulaC20H41N3O2
Molecular Weight355.57 g/mol
Exact Mass355.32
IUPAC Name[carbamimidoyl(methyl)amino] octadecanoate
SMILES[H]/N=C(\N)N(C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H41N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)25-23(2)20(21)22/h3-18H2,1-2H3,(H3,21,22)
InChIKeyYSYGWOYLWHLFRX-UHFFFAOYSA-N
XLogP5.53
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.57
LogP ≤ 55.53
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium;[2-[carbamimidoyl(methyl)amino]acetyl] dodecanoate;hydride
CID 174417342
[2-[carbamimidoyl(methyl)amino]acetyl] (Z)-docos-13-enoate
CID 87580175
2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate
CID 42643653
dimethylamino pentadecanoate
CID 57147620
[2-[2-[carbamimidoyl(methyl)amino]acetyl]oxy-3-dodecanoyloxypropyl] dodecanoate
CID 164778851
N-carbamimidoyl-N-carbamoyldodecanamide
CID 154094348
sodium;2-[carbamimidoyl(methyl)amino]acetic acid;dodecanoyl sulfate
CID 175411971
potassium;[[N-(diaminomethylidene)carbamimidoyl]-hexylamino] octadecanoate;hydride
CID 175102447
acetic acid;1-dodecyl-1-methylguanidine
CID 23124067
methyl 5-[carbamimidoyl(methyl)amino]pentanoate
CID 87620883
N-carbamimidoyl-N-cyanooctadecanamide
CID 154089236
N,N-dimethylformamide;dioctyl decanedioate
CID 174937904

Frequently Asked Questions

What is the IUPAC name of [carbamimidoyl(methyl)amino] octadecanoate?
The IUPAC name of [carbamimidoyl(methyl)amino] octadecanoate (CID 141088289) is [carbamimidoyl(methyl)amino] octadecanoate.
What is the SMILES notation for [carbamimidoyl(methyl)amino] octadecanoate?
The canonical SMILES for [carbamimidoyl(methyl)amino] octadecanoate is [H]/N=C(\N)N(C)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [carbamimidoyl(methyl)amino] octadecanoate?
The InChIKey is YSYGWOYLWHLFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)25-23(2)20(21)22/h3-18H2,1-2H3,(H3,21,22).
What are the key properties of [carbamimidoyl(methyl)amino] octadecanoate?
[carbamimidoyl(methyl)amino] octadecanoate has a molecular weight of 355.57 g/mol, XLogP of 5.53, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [carbamimidoyl(methyl)amino] octadecanoate is sourced from PubChem (CID 141088289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).