(Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid

C14H28N2O2 — CID 102994735

IUPAC(Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid
SMILESCCN(CC)CCCN(CC)C/C=C(/C)C(=O)O
InChIInChI=1S/C14H28N2O2/c1-5-15(6-2)10-8-11-16(7-3)12-9-13(4)14(17)18/h9H,5-8,10-12H2,1-4H3,(H,17,18)/b13-9-
InChIKeyXMGAKELSZPTPGB-LCYFTJDESA-N
MW256.39 g/mol
LogP2.07
Rot. Bonds10

About (Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid

(Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid (PubChem CID 102994735) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is (Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid
PubChem CID102994735
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name(Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid
SMILESCCN(CC)CCCN(CC)C/C=C(/C)C(=O)O
InChIInChI=1S/C14H28N2O2/c1-5-15(6-2)10-8-11-16(7-3)12-9-13(4)14(17)18/h9H,5-8,10-12H2,1-4H3,(H,17,18)/b13-9-
InChIKeyXMGAKELSZPTPGB-LCYFTJDESA-N
XLogP2.07
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid (CID 102994735) is (Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid is CCN(CC)CCCN(CC)C/C=C(/C)C(=O)O.
What is the InChIKey of (Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid?
The InChIKey is XMGAKELSZPTPGB-LCYFTJDESA-N. The full InChI is InChI=1S/C14H28N2O2/c1-5-15(6-2)10-8-11-16(7-3)12-9-13(4)14(17)18/h9H,5-8,10-12H2,1-4H3,(H,17,18)/b13-9-.
What are the key properties of (Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid?
(Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid has a molecular weight of 256.39 g/mol, XLogP of 2.07, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 102994735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).