3-amino-N-[(1-tridecanoylpiperidin-2-yl)methyl]propanamide;(E)-but-2-enedioic acid

C26H47N3O6 — CID 19778253

IUPAC3-amino-N-[(1-tridecanoylpiperidin-2-yl)methyl]propanamide;(E)-but-2-enedioic acid
SMILESCCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)CCN.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H43N3O2.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-15-22(27)25-18-13-12-14-20(25)19-24-21(26)16-17-23;5-3(6)1-2-4(7)8/h20H,2-19,23H2,1H3,(H,24,26);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWGVPSJANRLDQQO-WLHGVMLRSA-N
MW497.68 g/mol
LogP3.86
Rot. Bonds17

About 3-amino-N-[(1-tridecanoylpiperidin-2-yl)methyl]propanamide;(E)-but-2-enedioic acid

3-amino-N-[(1-tridecanoylpiperidin-2-yl)methyl]propanamide;(E)-but-2-enedioic acid (PubChem CID 19778253) has the molecular formula C26H47N3O6 and a molecular weight of 497.68 g/mol. Its IUPAC name is 3-amino-N-[(1-tridecanoylpiperidin-2-yl)methyl]propanamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name3-amino-N-[(1-tridecanoylpiperidin-2-yl)methyl]propanamide;(E)-but-2-enedioic acid
PubChem CID19778253
Molecular FormulaC26H47N3O6
Molecular Weight497.68 g/mol
Exact Mass497.35
IUPAC Name3-amino-N-[(1-tridecanoylpiperidin-2-yl)methyl]propanamide;(E)-but-2-enedioic acid
SMILESCCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)CCN.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H43N3O2.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-15-22(27)25-18-13-12-14-20(25)19-24-21(26)16-17-23;5-3(6)1-2-4(7)8/h20H,2-19,23H2,1H3,(H,24,26);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWGVPSJANRLDQQO-WLHGVMLRSA-N
XLogP3.86
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]-N,N-dimethyl-5-oxopentanamide
CID 120578395
N-[2-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]-2-oxoethyl]butanamide
CID 120578111
3-amino-N-[[1-(4-cyclohexylbutanoyl)piperidin-2-yl]methyl]propanamide
CID 120580099
1-[2-(methylaminomethyl)piperidin-1-yl]nonan-1-one
CID 65428283
1-[(2R)-2-(aminomethyl)piperidin-1-yl]tridecan-1-one
CID 129384436
1-[2-(aminomethyl)piperidin-1-yl]decan-1-one
CID 65428281
3-amino-N-[[1-(3-methoxypropanoyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579984
3-amino-N-[[1-(4-phenylbutanoyl)piperidin-2-yl]methyl]propanamide
CID 120579429
2,6-diamino-N-[(1-tetradecanoylpiperidin-2-yl)methyl]hexanamide;dihydrochloride
CID 19778254
3-amino-N-[[1-(3-cyclopentylpropanoyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579242
3-amino-N-[[1-[4-(3-propyl-1,2,4-oxadiazol-5-yl)butanoyl]piperidin-2-yl]methyl]propanamide
CID 120579941
1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one
CID 90749675

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1-tridecanoylpiperidin-2-yl)methyl]propanamide;(E)-but-2-enedioic acid?
The IUPAC name of 3-amino-N-[(1-tridecanoylpiperidin-2-yl)methyl]propanamide;(E)-but-2-enedioic acid (CID 19778253) is 3-amino-N-[(1-tridecanoylpiperidin-2-yl)methyl]propanamide;(E)-but-2-enedioic acid.
What is the SMILES notation for 3-amino-N-[(1-tridecanoylpiperidin-2-yl)methyl]propanamide;(E)-but-2-enedioic acid?
The canonical SMILES for 3-amino-N-[(1-tridecanoylpiperidin-2-yl)methyl]propanamide;(E)-but-2-enedioic acid is CCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)CCN.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 3-amino-N-[(1-tridecanoylpiperidin-2-yl)methyl]propanamide;(E)-but-2-enedioic acid?
The InChIKey is WGVPSJANRLDQQO-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H43N3O2.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-15-22(27)25-18-13-12-14-20(25)19-24-21(26)16-17-23;5-3(6)1-2-4(7)8/h20H,2-19,23H2,1H3,(H,24,26);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 3-amino-N-[(1-tridecanoylpiperidin-2-yl)methyl]propanamide;(E)-but-2-enedioic acid?
3-amino-N-[(1-tridecanoylpiperidin-2-yl)methyl]propanamide;(E)-but-2-enedioic acid has a molecular weight of 497.68 g/mol, XLogP of 3.86, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1-tridecanoylpiperidin-2-yl)methyl]propanamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 19778253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).