acetic acid;N-[2-(dimethylamino)-1-hydroxypentan-2-yl]-2-methylprop-2-enamide

C13H26N2O4 — CID 173428531

IUPACacetic acid;N-[2-(dimethylamino)-1-hydroxypentan-2-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(CO)(CCC)N(C)C.CC(=O)O
InChIInChI=1S/C11H22N2O2.C2H4O2/c1-6-7-11(8-14,13(4)5)12-10(15)9(2)3;1-2(3)4/h14H,2,6-8H2,1,3-5H3,(H,12,15);1H3,(H,3,4)
InChIKeyIIBZWFJVWBLALQ-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.82
Rot. Bonds6

About acetic acid;N-[2-(dimethylamino)-1-hydroxypentan-2-yl]-2-methylprop-2-enamide

acetic acid;N-[2-(dimethylamino)-1-hydroxypentan-2-yl]-2-methylprop-2-enamide (PubChem CID 173428531) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is acetic acid;N-[2-(dimethylamino)-1-hydroxypentan-2-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound Nameacetic acid;N-[2-(dimethylamino)-1-hydroxypentan-2-yl]-2-methylprop-2-enamide
PubChem CID173428531
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Nameacetic acid;N-[2-(dimethylamino)-1-hydroxypentan-2-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(CO)(CCC)N(C)C.CC(=O)O
InChIInChI=1S/C11H22N2O2.C2H4O2/c1-6-7-11(8-14,13(4)5)12-10(15)9(2)3;1-2(3)4/h14H,2,6-8H2,1,3-5H3,(H,12,15);1H3,(H,3,4)
InChIKeyIIBZWFJVWBLALQ-UHFFFAOYSA-N
XLogP0.82
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-2-(2-methylprop-2-enoylamino)propanoic acid
CID 150718291
N-[5-(aminomethyl)nonan-5-yl]-2-methylprop-2-enamide
CID 88853060
[1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium
CID 87578261
[1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride
CID 87578260
N-[3-(aminomethyl)pentan-3-yl]-2-methylprop-2-enamide
CID 87432428
2-butyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 162113428
bis(2-methylprop-2-enoic acid);2,2,3,3-tetrafluorobutane-1,4-diol
CID 53446164
2-(carboxyamino)pentan-2-ylcarbamic acid
CID 174501880
N-(1-hydroxy-2-methylpentan-2-yl)acetamide
CID 131204688
2-amino-3-hydroxy-2-methyl-3-(2-methylprop-2-enoylamino)pentanoic acid
CID 54086447
[3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid
CID 87771282
3,3-difluorohexan-2-one;ethane
CID 144710349

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[2-(dimethylamino)-1-hydroxypentan-2-yl]-2-methylprop-2-enamide?
The IUPAC name of acetic acid;N-[2-(dimethylamino)-1-hydroxypentan-2-yl]-2-methylprop-2-enamide (CID 173428531) is acetic acid;N-[2-(dimethylamino)-1-hydroxypentan-2-yl]-2-methylprop-2-enamide.
What is the SMILES notation for acetic acid;N-[2-(dimethylamino)-1-hydroxypentan-2-yl]-2-methylprop-2-enamide?
The canonical SMILES for acetic acid;N-[2-(dimethylamino)-1-hydroxypentan-2-yl]-2-methylprop-2-enamide is C=C(C)C(=O)NC(CO)(CCC)N(C)C.CC(=O)O.
What is the InChIKey of acetic acid;N-[2-(dimethylamino)-1-hydroxypentan-2-yl]-2-methylprop-2-enamide?
The InChIKey is IIBZWFJVWBLALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2.C2H4O2/c1-6-7-11(8-14,13(4)5)12-10(15)9(2)3;1-2(3)4/h14H,2,6-8H2,1,3-5H3,(H,12,15);1H3,(H,3,4).
What are the key properties of acetic acid;N-[2-(dimethylamino)-1-hydroxypentan-2-yl]-2-methylprop-2-enamide?
acetic acid;N-[2-(dimethylamino)-1-hydroxypentan-2-yl]-2-methylprop-2-enamide has a molecular weight of 274.36 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[2-(dimethylamino)-1-hydroxypentan-2-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 173428531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).