acetic acid;2-(dimethylamino)propanoic acid;1,1-dimethyl-2-prop-2-enylguanidine

C13H28N4O4 — CID 174401746

IUPACacetic acid;2-(dimethylamino)propanoic acid;1,1-dimethyl-2-prop-2-enylguanidine
SMILESC=CC/N=C(\N)N(C)C.CC(=O)O.CC(C(=O)O)N(C)C
InChIInChI=1S/C6H13N3.C5H11NO2.C2H4O2/c1-4-5-8-6(7)9(2)3;1-4(5(7)8)6(2)3;1-2(3)4/h4H,1,5H2,2-3H3,(H2,7,8);4H,1-3H3,(H,7,8);1H3,(H,3,4)
InChIKeyVIFYYVKQGJLPQC-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.16
Rot. Bonds4

About acetic acid;2-(dimethylamino)propanoic acid;1,1-dimethyl-2-prop-2-enylguanidine

acetic acid;2-(dimethylamino)propanoic acid;1,1-dimethyl-2-prop-2-enylguanidine (PubChem CID 174401746) has the molecular formula C13H28N4O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is acetic acid;2-(dimethylamino)propanoic acid;1,1-dimethyl-2-prop-2-enylguanidine.

Molecular Properties

Compound Nameacetic acid;2-(dimethylamino)propanoic acid;1,1-dimethyl-2-prop-2-enylguanidine
PubChem CID174401746
Molecular FormulaC13H28N4O4
Molecular Weight304.39 g/mol
Exact Mass304.21
IUPAC Nameacetic acid;2-(dimethylamino)propanoic acid;1,1-dimethyl-2-prop-2-enylguanidine
SMILESC=CC/N=C(\N)N(C)C.CC(=O)O.CC(C(=O)O)N(C)C
InChIInChI=1S/C6H13N3.C5H11NO2.C2H4O2/c1-4-5-8-6(7)9(2)3;1-4(5(7)8)6(2)3;1-2(3)4/h4H,1,5H2,2-3H3,(H2,7,8);4H,1-3H3,(H,7,8);1H3,(H,3,4)
InChIKeyVIFYYVKQGJLPQC-UHFFFAOYSA-N
XLogP0.16
TPSA119.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

acetic acid;2-(dimethylamino)propanoic acid;guanidine
CID 159632012
2-(dimethylamino)propanoic acid;prop-2-enyl 2-amino-2-methylpropanoate
CID 174301541
(2S)-2-(dimethylamino)propanoic acid;hydrochloride
CID 71350321
2-(dimethylamino)propanoic acid;prop-2-enyl dihydrogen phosphate
CID 174397830
2-[methyl-(N'-methylcarbamimidoyl)amino]propanoic acid
CID 145181613
1-aminopropyl prop-2-enoate;2-(dimethylamino)propanoic acid
CID 174713599
2-(dimethylamino)propanoic acid;ethanesulfonic acid
CID 90221086
2-(dimethylamino)propanoic acid;methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium
CID 174486124
2-[but-3-enoyl(methyl)amino]propanoic acid
CID 62679875
2-(dimethylamino)propanamide;2-methylprop-2-enoic acid
CID 175460965
2-(dimethylamino)propanoic acid;1-prop-2-enyl-4,5-dihydroimidazole
CID 174370876
2-(dimethylamino)propanoic acid;18-(methylideneamino)octadecan-1-ol
CID 174521383

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(dimethylamino)propanoic acid;1,1-dimethyl-2-prop-2-enylguanidine?
The IUPAC name of acetic acid;2-(dimethylamino)propanoic acid;1,1-dimethyl-2-prop-2-enylguanidine (CID 174401746) is acetic acid;2-(dimethylamino)propanoic acid;1,1-dimethyl-2-prop-2-enylguanidine.
What is the SMILES notation for acetic acid;2-(dimethylamino)propanoic acid;1,1-dimethyl-2-prop-2-enylguanidine?
The canonical SMILES for acetic acid;2-(dimethylamino)propanoic acid;1,1-dimethyl-2-prop-2-enylguanidine is C=CC/N=C(\N)N(C)C.CC(=O)O.CC(C(=O)O)N(C)C.
What is the InChIKey of acetic acid;2-(dimethylamino)propanoic acid;1,1-dimethyl-2-prop-2-enylguanidine?
The InChIKey is VIFYYVKQGJLPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3.C5H11NO2.C2H4O2/c1-4-5-8-6(7)9(2)3;1-4(5(7)8)6(2)3;1-2(3)4/h4H,1,5H2,2-3H3,(H2,7,8);4H,1-3H3,(H,7,8);1H3,(H,3,4).
What are the key properties of acetic acid;2-(dimethylamino)propanoic acid;1,1-dimethyl-2-prop-2-enylguanidine?
acetic acid;2-(dimethylamino)propanoic acid;1,1-dimethyl-2-prop-2-enylguanidine has a molecular weight of 304.39 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(dimethylamino)propanoic acid;1,1-dimethyl-2-prop-2-enylguanidine is sourced from PubChem (CID 174401746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).