(E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]pyridine-4-carboxamide

C18H28N4O5 — CID 6398937

IUPAC(E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]pyridine-4-carboxamide
SMILESCN(C)CCCNCCCNC(=O)c1ccncc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H24N4O.C4H4O4/c1-18(2)12-4-8-15-7-3-9-17-14(19)13-5-10-16-11-6-13;5-3(6)1-2-4(7)8/h5-6,10-11,15H,3-4,7-9,12H2,1-2H3,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMULLLVDVUGVGLX-WLHGVMLRSA-N
MW380.45 g/mol
LogP0.45
Rot. Bonds11

About (E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]pyridine-4-carboxamide

(E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]pyridine-4-carboxamide (PubChem CID 6398937) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]pyridine-4-carboxamide
PubChem CID6398937
Molecular FormulaC18H28N4O5
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Name(E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]pyridine-4-carboxamide
SMILESCN(C)CCCNCCCNC(=O)c1ccncc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H24N4O.C4H4O4/c1-18(2)12-4-8-15-7-3-9-17-14(19)13-5-10-16-11-6-13;5-3(6)1-2-4(7)8/h5-6,10-11,15H,3-4,7-9,12H2,1-2H3,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMULLLVDVUGVGLX-WLHGVMLRSA-N
XLogP0.45
TPSA131.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]pyridine-4-carboxamide?
The IUPAC name of (E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]pyridine-4-carboxamide (CID 6398937) is (E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]pyridine-4-carboxamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]pyridine-4-carboxamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]pyridine-4-carboxamide is CN(C)CCCNCCCNC(=O)c1ccncc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]pyridine-4-carboxamide?
The InChIKey is MULLLVDVUGVGLX-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H24N4O.C4H4O4/c1-18(2)12-4-8-15-7-3-9-17-14(19)13-5-10-16-11-6-13;5-3(6)1-2-4(7)8/h5-6,10-11,15H,3-4,7-9,12H2,1-2H3,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]pyridine-4-carboxamide?
(E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]pyridine-4-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 0.45, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 6398937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).