2-[(N'-dodecylcarbamimidoyl)-methylamino]acetic acid

C16H33N3O2 — CID 87453757

IUPAC2-[(N'-dodecylcarbamimidoyl)-methylamino]acetic acid
SMILESCCCCCCCCCCCC/N=C(\N)N(C)CC(=O)O
InChIInChI=1S/C16H33N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-18-16(17)19(2)14-15(20)21/h3-14H2,1-2H3,(H2,17,18)(H,20,21)
InChIKeyCHXHSPODKDKFTD-UHFFFAOYSA-N
MW299.46 g/mol
LogP3.24
Rot. Bonds13

About 2-[(N'-dodecylcarbamimidoyl)-methylamino]acetic acid

2-[(N'-dodecylcarbamimidoyl)-methylamino]acetic acid (PubChem CID 87453757) has the molecular formula C16H33N3O2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-[(N'-dodecylcarbamimidoyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(N'-dodecylcarbamimidoyl)-methylamino]acetic acid
PubChem CID87453757
Molecular FormulaC16H33N3O2
Molecular Weight299.46 g/mol
Exact Mass299.26
IUPAC Name2-[(N'-dodecylcarbamimidoyl)-methylamino]acetic acid
SMILESCCCCCCCCCCCC/N=C(\N)N(C)CC(=O)O
InChIInChI=1S/C16H33N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-18-16(17)19(2)14-15(20)21/h3-14H2,1-2H3,(H2,17,18)(H,20,21)
InChIKeyCHXHSPODKDKFTD-UHFFFAOYSA-N
XLogP3.24
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[N'-(1-hydroxydodecyl)carbamimidoyl]-methylamino]acetic acid
CID 174516314
oxalic acid;2-tetradecylguanidine
CID 88685065
2-butyl-1,1-dimethylguanidine;hydroiodide
CID 130748355
2-[methyl(nonadecanoyl)amino]acetic acid
CID 13318293
5-[[amino-(dioctadecylamino)methylidene]amino]pentanamide
CID 139836174
carbonic acid;N,N-dimethyl-N'-octylethanimidamide
CID 173151477
carbonic acid;N'-hexyl-N,N-dimethylethanimidamide
CID 173151515
2-butylguanidine;octadecanoic acid
CID 158758420
2-dodecyliminopropanedioic acid
CID 10290398
2-aminoethanol;2-[dodecanoyl(methyl)amino]acetic acid
CID 175329746
2-[methyl(pentadecylcarbamoyl)amino]acetic acid
CID 20527934
potassium;sodium;2-[dodecanoyl(methyl)amino]acetic acid;hydride
CID 174463731

Frequently Asked Questions

What is the IUPAC name of 2-[(N'-dodecylcarbamimidoyl)-methylamino]acetic acid?
The IUPAC name of 2-[(N'-dodecylcarbamimidoyl)-methylamino]acetic acid (CID 87453757) is 2-[(N'-dodecylcarbamimidoyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(N'-dodecylcarbamimidoyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(N'-dodecylcarbamimidoyl)-methylamino]acetic acid is CCCCCCCCCCCC/N=C(\N)N(C)CC(=O)O.
What is the InChIKey of 2-[(N'-dodecylcarbamimidoyl)-methylamino]acetic acid?
The InChIKey is CHXHSPODKDKFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-18-16(17)19(2)14-15(20)21/h3-14H2,1-2H3,(H2,17,18)(H,20,21).
What are the key properties of 2-[(N'-dodecylcarbamimidoyl)-methylamino]acetic acid?
2-[(N'-dodecylcarbamimidoyl)-methylamino]acetic acid has a molecular weight of 299.46 g/mol, XLogP of 3.24, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N'-dodecylcarbamimidoyl)-methylamino]acetic acid is sourced from PubChem (CID 87453757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).