(Z)-but-2-enedioic acid;8-(3-methyl-1,2-oxazol-5-yl)-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine

C24H32N2O5 — CID 70184293

IUPAC(Z)-but-2-enedioic acid;8-(3-methyl-1,2-oxazol-5-yl)-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCCCN(CCC)C1CCc2cccc(-c3cc(C)no3)c2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H28N2O.C4H4O4/c1-4-11-22(12-5-2)17-10-9-16-7-6-8-18(19(16)14-17)20-13-15(3)21-23-20;5-3(6)1-2-4(7)8/h6-8,13,17H,4-5,9-12,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFPHOEJGEJCDJQU-BTJKTKAUSA-N
MW428.53 g/mol
LogP4.34
Rot. Bonds8

About (Z)-but-2-enedioic acid;8-(3-methyl-1,2-oxazol-5-yl)-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine

(Z)-but-2-enedioic acid;8-(3-methyl-1,2-oxazol-5-yl)-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 70184293) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;8-(3-methyl-1,2-oxazol-5-yl)-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;8-(3-methyl-1,2-oxazol-5-yl)-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID70184293
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name(Z)-but-2-enedioic acid;8-(3-methyl-1,2-oxazol-5-yl)-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCCCN(CCC)C1CCc2cccc(-c3cc(C)no3)c2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H28N2O.C4H4O4/c1-4-11-22(12-5-2)17-10-9-16-7-6-8-18(19(16)14-17)20-13-15(3)21-23-20;5-3(6)1-2-4(7)8/h6-8,13,17H,4-5,9-12,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFPHOEJGEJCDJQU-BTJKTKAUSA-N
XLogP4.34
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.34
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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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;8-(3-methyl-1,2-oxazol-5-yl)-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of (Z)-but-2-enedioic acid;8-(3-methyl-1,2-oxazol-5-yl)-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine (CID 70184293) is (Z)-but-2-enedioic acid;8-(3-methyl-1,2-oxazol-5-yl)-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;8-(3-methyl-1,2-oxazol-5-yl)-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;8-(3-methyl-1,2-oxazol-5-yl)-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine is CCCN(CCC)C1CCc2cccc(-c3cc(C)no3)c2C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;8-(3-methyl-1,2-oxazol-5-yl)-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is FPHOEJGEJCDJQU-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H28N2O.C4H4O4/c1-4-11-22(12-5-2)17-10-9-16-7-6-8-18(19(16)14-17)20-13-15(3)21-23-20;5-3(6)1-2-4(7)8/h6-8,13,17H,4-5,9-12,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;8-(3-methyl-1,2-oxazol-5-yl)-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine?
(Z)-but-2-enedioic acid;8-(3-methyl-1,2-oxazol-5-yl)-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 428.53 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;8-(3-methyl-1,2-oxazol-5-yl)-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 70184293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).