(E)-but-2-enedioic acid;N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine

C18H23N3O5 — CID 6433437

IUPAC(E)-but-2-enedioic acid;N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine
SMILESCN(C)CCN(Cc1ccco1)c1ccccn1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H19N3O.C4H4O4/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;5-3(6)1-2-4(7)8/h3-8,11H,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWSWXPPBXSUYAAC-WLHGVMLRSA-N
MW361.40 g/mol
LogP1.95
Rot. Bonds8

About (E)-but-2-enedioic acid;N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine

(E)-but-2-enedioic acid;N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine (PubChem CID 6433437) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine
PubChem CID6433437
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name(E)-but-2-enedioic acid;N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine
SMILESCN(C)CCN(Cc1ccco1)c1ccccn1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H19N3O.C4H4O4/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;5-3(6)1-2-4(7)8/h3-8,11H,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWSWXPPBXSUYAAC-WLHGVMLRSA-N
XLogP1.95
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (E)-but-2-enedioic acid;N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine?
The IUPAC name of (E)-but-2-enedioic acid;N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine (CID 6433437) is (E)-but-2-enedioic acid;N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine.
What is the SMILES notation for (E)-but-2-enedioic acid;N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine?
The canonical SMILES for (E)-but-2-enedioic acid;N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine is CN(C)CCN(Cc1ccco1)c1ccccn1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine?
The InChIKey is WSWXPPBXSUYAAC-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H19N3O.C4H4O4/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;5-3(6)1-2-4(7)8/h3-8,11H,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine?
(E)-but-2-enedioic acid;N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine has a molecular weight of 361.40 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine is sourced from PubChem (CID 6433437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).