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

C20H27N3O5 — CID 6444558

IUPAC(E)-but-2-enedioic acid;N,N-diethyl-N'-(furan-2-ylmethyl)-N'-pyridin-2-ylethane-1,2-diamine
SMILESCCN(CC)CCN(Cc1ccco1)c1ccccn1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H23N3O.C4H4O4/c1-3-18(4-2)11-12-19(14-15-8-7-13-20-15)16-9-5-6-10-17-16;5-3(6)1-2-4(7)8/h5-10,13H,3-4,11-12,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWSCKVYXKUWOXML-WLHGVMLRSA-N
MW389.45 g/mol
LogP2.73
Rot. Bonds10

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

(E)-but-2-enedioic acid;N,N-diethyl-N'-(furan-2-ylmethyl)-N'-pyridin-2-ylethane-1,2-diamine (PubChem CID 6444558) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N,N-diethyl-N'-(furan-2-ylmethyl)-N'-pyridin-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N,N-diethyl-N'-(furan-2-ylmethyl)-N'-pyridin-2-ylethane-1,2-diamine
PubChem CID6444558
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name(E)-but-2-enedioic acid;N,N-diethyl-N'-(furan-2-ylmethyl)-N'-pyridin-2-ylethane-1,2-diamine
SMILESCCN(CC)CCN(Cc1ccco1)c1ccccn1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H23N3O.C4H4O4/c1-3-18(4-2)11-12-19(14-15-8-7-13-20-15)16-9-5-6-10-17-16;5-3(6)1-2-4(7)8/h5-10,13H,3-4,11-12,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWSCKVYXKUWOXML-WLHGVMLRSA-N
XLogP2.73
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.73
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,N-diethyl-N'-(furan-2-ylmethyl)-N'-pyridin-2-ylethane-1,2-diamine?
The IUPAC name of (E)-but-2-enedioic acid;N,N-diethyl-N'-(furan-2-ylmethyl)-N'-pyridin-2-ylethane-1,2-diamine (CID 6444558) is (E)-but-2-enedioic acid;N,N-diethyl-N'-(furan-2-ylmethyl)-N'-pyridin-2-ylethane-1,2-diamine.
What is the SMILES notation for (E)-but-2-enedioic acid;N,N-diethyl-N'-(furan-2-ylmethyl)-N'-pyridin-2-ylethane-1,2-diamine?
The canonical SMILES for (E)-but-2-enedioic acid;N,N-diethyl-N'-(furan-2-ylmethyl)-N'-pyridin-2-ylethane-1,2-diamine is CCN(CC)CCN(Cc1ccco1)c1ccccn1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N,N-diethyl-N'-(furan-2-ylmethyl)-N'-pyridin-2-ylethane-1,2-diamine?
The InChIKey is WSCKVYXKUWOXML-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H23N3O.C4H4O4/c1-3-18(4-2)11-12-19(14-15-8-7-13-20-15)16-9-5-6-10-17-16;5-3(6)1-2-4(7)8/h5-10,13H,3-4,11-12,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N,N-diethyl-N'-(furan-2-ylmethyl)-N'-pyridin-2-ylethane-1,2-diamine?
(E)-but-2-enedioic acid;N,N-diethyl-N'-(furan-2-ylmethyl)-N'-pyridin-2-ylethane-1,2-diamine has a molecular weight of 389.45 g/mol, XLogP of 2.73, 10 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,N-diethyl-N'-(furan-2-ylmethyl)-N'-pyridin-2-ylethane-1,2-diamine is sourced from PubChem (CID 6444558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).