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

C22H27N5O6 — CID 155880885

IUPAC(E)-but-2-enedioic acid;N-[3-[3-(pyridine-2-carbonylamino)propylamino]propyl]pyridine-2-carboxamide
SMILESO=C(NCCCNCCCNC(=O)c1ccccn1)c1ccccn1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H23N5O2.C4H4O4/c24-17(15-7-1-3-11-20-15)22-13-5-9-19-10-6-14-23-18(25)16-8-2-4-12-21-16;5-3(6)1-2-4(7)8/h1-4,7-8,11-12,19H,5-6,9-10,13-14H2,(H,22,24)(H,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyACPURRDMHIEYHE-WLHGVMLRSA-N
MW457.49 g/mol
LogP0.72
Rot. Bonds12

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

(E)-but-2-enedioic acid;N-[3-[3-(pyridine-2-carbonylamino)propylamino]propyl]pyridine-2-carboxamide (PubChem CID 155880885) has the molecular formula C22H27N5O6 and a molecular weight of 457.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[3-[3-(pyridine-2-carbonylamino)propylamino]propyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[3-[3-(pyridine-2-carbonylamino)propylamino]propyl]pyridine-2-carboxamide
PubChem CID155880885
Molecular FormulaC22H27N5O6
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC Name(E)-but-2-enedioic acid;N-[3-[3-(pyridine-2-carbonylamino)propylamino]propyl]pyridine-2-carboxamide
SMILESO=C(NCCCNCCCNC(=O)c1ccccn1)c1ccccn1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H23N5O2.C4H4O4/c24-17(15-7-1-3-11-20-15)22-13-5-9-19-10-6-14-23-18(25)16-8-2-4-12-21-16;5-3(6)1-2-4(7)8/h1-4,7-8,11-12,19H,5-6,9-10,13-14H2,(H,22,24)(H,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyACPURRDMHIEYHE-WLHGVMLRSA-N
XLogP0.72
TPSA170.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

N-[6-(pyridine-2-carbonylamino)hexyl]pyridine-2-carboxamide;hydrochloride
CID 54601367
N-(9-oxononyl)pyridine-2-carboxamide
CID 130335282
6-(pyridine-2-carbonylamino)hexanoic acid
CID 16792895
N-[3-(pyridin-3-ylmethylamino)propyl]pyridine-2-carboxamide
CID 43600549
N-(3-pyridin-2-ylpropyl)pyridine-2-carboxamide
CID 110660927
N-(2-bromoethyl)pyridine-2-carboxamide
CID 12983473
N-[3-(N-methylanilino)propyl]pyridine-2-carboxamide
CID 31316694
N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]pyridine-2-carboxamide
CID 108574860
acetic acid;N-ethylpyridine-2-carboxamide
CID 174901243
N-[2-[(2-formamidoacetyl)amino]ethyl]pyridine-2-carboxamide
CID 167083207
N-[2-[N-[2-(pyridine-2-carbonylamino)ethyl]anilino]ethyl]pyridine-2-carboxamide
CID 139085666
N-[3-[methyl-[3-(methylamino)propyl]amino]propyl]pyridine-2-carboxamide
CID 59828295

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[3-[3-(pyridine-2-carbonylamino)propylamino]propyl]pyridine-2-carboxamide?
The IUPAC name of (E)-but-2-enedioic acid;N-[3-[3-(pyridine-2-carbonylamino)propylamino]propyl]pyridine-2-carboxamide (CID 155880885) is (E)-but-2-enedioic acid;N-[3-[3-(pyridine-2-carbonylamino)propylamino]propyl]pyridine-2-carboxamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[3-[3-(pyridine-2-carbonylamino)propylamino]propyl]pyridine-2-carboxamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-[3-[3-(pyridine-2-carbonylamino)propylamino]propyl]pyridine-2-carboxamide is O=C(NCCCNCCCNC(=O)c1ccccn1)c1ccccn1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[3-[3-(pyridine-2-carbonylamino)propylamino]propyl]pyridine-2-carboxamide?
The InChIKey is ACPURRDMHIEYHE-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H23N5O2.C4H4O4/c24-17(15-7-1-3-11-20-15)22-13-5-9-19-10-6-14-23-18(25)16-8-2-4-12-21-16;5-3(6)1-2-4(7)8/h1-4,7-8,11-12,19H,5-6,9-10,13-14H2,(H,22,24)(H,23,25);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-(pyridine-2-carbonylamino)propylamino]propyl]pyridine-2-carboxamide?
(E)-but-2-enedioic acid;N-[3-[3-(pyridine-2-carbonylamino)propylamino]propyl]pyridine-2-carboxamide has a molecular weight of 457.49 g/mol, XLogP of 0.72, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[3-[3-(pyridine-2-carbonylamino)propylamino]propyl]pyridine-2-carboxamide is sourced from PubChem (CID 155880885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).