2-[[N'-(1-hydroxydodecyl)carbamimidoyl]-methylamino]acetic acid

C16H33N3O3 — CID 174516314

IUPAC2-[[N'-(1-hydroxydodecyl)carbamimidoyl]-methylamino]acetic acid
SMILESCCCCCCCCCCCC(O)N=C(N)N(C)CC(=O)O
InChIInChI=1S/C16H33N3O3/c1-3-4-5-6-7-8-9-10-11-12-14(20)18-16(17)19(2)13-15(21)22/h14,20H,3-13H2,1-2H3,(H2,17,18)(H,21,22)
InChIKeyNSRVUQKNEIZHIE-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.56
Rot. Bonds13

About 2-[[N'-(1-hydroxydodecyl)carbamimidoyl]-methylamino]acetic acid

2-[[N'-(1-hydroxydodecyl)carbamimidoyl]-methylamino]acetic acid (PubChem CID 174516314) has the molecular formula C16H33N3O3 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-[[N'-(1-hydroxydodecyl)carbamimidoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[N'-(1-hydroxydodecyl)carbamimidoyl]-methylamino]acetic acid
PubChem CID174516314
Molecular FormulaC16H33N3O3
Molecular Weight315.46 g/mol
Exact Mass315.25
IUPAC Name2-[[N'-(1-hydroxydodecyl)carbamimidoyl]-methylamino]acetic acid
SMILESCCCCCCCCCCCC(O)N=C(N)N(C)CC(=O)O
InChIInChI=1S/C16H33N3O3/c1-3-4-5-6-7-8-9-10-11-12-14(20)18-16(17)19(2)13-15(21)22/h14,20H,3-13H2,1-2H3,(H2,17,18)(H,21,22)
InChIKeyNSRVUQKNEIZHIE-UHFFFAOYSA-N
XLogP2.56
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.56
H-Bond Donors ≤ 53
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-[(N'-dodecylcarbamimidoyl)-methylamino]acetic acid
CID 87453757
2-[[amino(dimethylamino)methylidene]amino]heptadecanoic acid
CID 87851656
2-[methyl(nonadecanoyl)amino]acetic acid
CID 13318293
2-[di(heptadecan-2-yl)amino]acetic acid
CID 87864248
1-[bis(1-hydroxyethyl)amino]ethanol;2-[methyl(tetradecanoyl)amino]acetic acid
CID 170168150
4-chloro-3-hydroxydecanoic acid
CID 88665984
2-hydroxyoctadecanamide
CID 14598043
2-(dimethylamino)tetradecanoic acid;hydroiodide
CID 122684236
2-[2,2-dihydroxyethyl(2-hydroxytetradecyl)amino]acetic acid
CID 101465100
2-[methyl(pentadecylcarbamoyl)amino]acetic acid
CID 20527934
potassium;sodium;2-[dodecanoyl(methyl)amino]acetic acid;hydride
CID 174463731
carbamic acid;undecan-2-amine
CID 175209089

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-(1-hydroxydodecyl)carbamimidoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[N'-(1-hydroxydodecyl)carbamimidoyl]-methylamino]acetic acid (CID 174516314) is 2-[[N'-(1-hydroxydodecyl)carbamimidoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[N'-(1-hydroxydodecyl)carbamimidoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[N'-(1-hydroxydodecyl)carbamimidoyl]-methylamino]acetic acid is CCCCCCCCCCCC(O)N=C(N)N(C)CC(=O)O.
What is the InChIKey of 2-[[N'-(1-hydroxydodecyl)carbamimidoyl]-methylamino]acetic acid?
The InChIKey is NSRVUQKNEIZHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O3/c1-3-4-5-6-7-8-9-10-11-12-14(20)18-16(17)19(2)13-15(21)22/h14,20H,3-13H2,1-2H3,(H2,17,18)(H,21,22).
What are the key properties of 2-[[N'-(1-hydroxydodecyl)carbamimidoyl]-methylamino]acetic acid?
2-[[N'-(1-hydroxydodecyl)carbamimidoyl]-methylamino]acetic acid has a molecular weight of 315.46 g/mol, XLogP of 2.56, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-(1-hydroxydodecyl)carbamimidoyl]-methylamino]acetic acid is sourced from PubChem (CID 174516314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).