(E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]-6-methylpyridine-3-carboxamide

C19H30N4O5 — CID 6398893

IUPAC(E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCCCNCCCN(C)C)cn1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H26N4O.C4H4O4/c1-13-6-7-14(12-18-13)15(20)17-10-4-8-16-9-5-11-19(2)3;5-3(6)1-2-4(7)8/h6-7,12,16H,4-5,8-11H2,1-3H3,(H,17,20);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWAVIWTCTKHVCEI-WLHGVMLRSA-N
MW394.47 g/mol
LogP0.76
Rot. Bonds11

About (E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]-6-methylpyridine-3-carboxamide

(E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]-6-methylpyridine-3-carboxamide (PubChem CID 6398893) has the molecular formula C19H30N4O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]-6-methylpyridine-3-carboxamide
PubChem CID6398893
Molecular FormulaC19H30N4O5
Molecular Weight394.47 g/mol
Exact Mass394.22
IUPAC Name(E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCCCNCCCN(C)C)cn1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H26N4O.C4H4O4/c1-13-6-7-14(12-18-13)15(20)17-10-4-8-16-9-5-11-19(2)3;5-3(6)1-2-4(7)8/h6-7,12,16H,4-5,8-11H2,1-3H3,(H,17,20);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWAVIWTCTKHVCEI-WLHGVMLRSA-N
XLogP0.76
TPSA131.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 50.76
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]-6-methylpyridine-3-carboxamide?
The IUPAC name of (E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]-6-methylpyridine-3-carboxamide (CID 6398893) is (E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)NCCCNCCCN(C)C)cn1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]-6-methylpyridine-3-carboxamide?
The InChIKey is WAVIWTCTKHVCEI-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H26N4O.C4H4O4/c1-13-6-7-14(12-18-13)15(20)17-10-4-8-16-9-5-11-19(2)3;5-3(6)1-2-4(7)8/h6-7,12,16H,4-5,8-11H2,1-3H3,(H,17,20);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]-6-methylpyridine-3-carboxamide?
(E)-but-2-enedioic acid;N-[3-[3-(dimethylamino)propylamino]propyl]-6-methylpyridine-3-carboxamide has a molecular weight of 394.47 g/mol, XLogP of 0.76, 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]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 6398893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).