(E)-but-2-enedioic acid;1-ethyl-4-pyridin-3-yl-1,4-diazepane

C16H23N3O4 — CID 159175914

IUPAC(E)-but-2-enedioic acid;1-ethyl-4-pyridin-3-yl-1,4-diazepane
SMILESCCN1CCCN(c2cccnc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H19N3.C4H4O4/c1-2-14-7-4-8-15(10-9-14)12-5-3-6-13-11-12;5-3(6)1-2-4(7)8/h3,5-6,11H,2,4,7-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKMGSPUVFXLFJDA-WLHGVMLRSA-N
MW321.38 g/mol
LogP1.33
Rot. Bonds4

About (E)-but-2-enedioic acid;1-ethyl-4-pyridin-3-yl-1,4-diazepane

(E)-but-2-enedioic acid;1-ethyl-4-pyridin-3-yl-1,4-diazepane (PubChem CID 159175914) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-ethyl-4-pyridin-3-yl-1,4-diazepane.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-ethyl-4-pyridin-3-yl-1,4-diazepane
PubChem CID159175914
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(E)-but-2-enedioic acid;1-ethyl-4-pyridin-3-yl-1,4-diazepane
SMILESCCN1CCCN(c2cccnc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H19N3.C4H4O4/c1-2-14-7-4-8-15(10-9-14)12-5-3-6-13-11-12;5-3(6)1-2-4(7)8/h3,5-6,11H,2,4,7-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKMGSPUVFXLFJDA-WLHGVMLRSA-N
XLogP1.33
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(Pyridin-2-yl)prop-2-enoic acid
CID 5356626
4-Methyl-1-(pyridin-3-yl)-homopiperazine
CID 22053518
4-Oxo-4-(3-pyridylamino)but-2-enoic acid
CID 697042
1-Propyl-3,4-dihydropyrrolo[1,2-a]pyrazine 2-butenedioate
CID 5717182
5h-pyrido(3,2-b)azepine, 6,7,8,9-tetrahydro-5-((4-(2-hydroxyethyl)-1-piperazinyl)acetyl)-, (e)-2-butenedioate (salt)
CID 24842176
5H-Pyrido(3,2-b)azepin-6(7H)-one, 8,9-dihydro-5-(2-(diethylamino)ethyl)-, fumarate
CID 24844787
3-(5-Nitropyridin-2-yl)prop-2-enoic acid
CID 135185456
3-(2-Pyridyl)acrylic acid
CID 247824
NS-3956
CID 131725809
2-Butenoic acid,4-oxo-4-(3-pyridinylamino)-, (2z)-
CID 308428
Pyridine fumarate
CID 12196976
2-[Carboxymethyl-(2-methyl-3-pyridinyl)amino]acetic acid
CID 18186074

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-ethyl-4-pyridin-3-yl-1,4-diazepane?
The IUPAC name of (E)-but-2-enedioic acid;1-ethyl-4-pyridin-3-yl-1,4-diazepane (CID 159175914) is (E)-but-2-enedioic acid;1-ethyl-4-pyridin-3-yl-1,4-diazepane.
What is the SMILES notation for (E)-but-2-enedioic acid;1-ethyl-4-pyridin-3-yl-1,4-diazepane?
The canonical SMILES for (E)-but-2-enedioic acid;1-ethyl-4-pyridin-3-yl-1,4-diazepane is CCN1CCCN(c2cccnc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-ethyl-4-pyridin-3-yl-1,4-diazepane?
The InChIKey is KMGSPUVFXLFJDA-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H19N3.C4H4O4/c1-2-14-7-4-8-15(10-9-14)12-5-3-6-13-11-12;5-3(6)1-2-4(7)8/h3,5-6,11H,2,4,7-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-ethyl-4-pyridin-3-yl-1,4-diazepane?
(E)-but-2-enedioic acid;1-ethyl-4-pyridin-3-yl-1,4-diazepane has a molecular weight of 321.38 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-ethyl-4-pyridin-3-yl-1,4-diazepane is sourced from PubChem (CID 159175914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).