(Z)-but-2-enedioic acid;5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine

C21H31NO6 — CID 11957713

IUPAC(Z)-but-2-enedioic acid;5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine
SMILESCCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H27NO2.C4H4O4/c1-5-7-18(8-6-2)15-9-13-11-16(19-3)17(20-4)12-14(13)10-15;5-3(6)1-2-4(7)8/h11-12,15H,5-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFSIQDESGRQTFNN-BTJKTKAUSA-N
MW393.48 g/mol
LogP3.00
Rot. Bonds9

About (Z)-but-2-enedioic acid;5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine

(Z)-but-2-enedioic acid;5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine (PubChem CID 11957713) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine
PubChem CID11957713
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name(Z)-but-2-enedioic acid;5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine
SMILESCCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H27NO2.C4H4O4/c1-5-7-18(8-6-2)15-9-13-11-16(19-3)17(20-4)12-14(13)10-15;5-3(6)1-2-4(7)8/h11-12,15H,5-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFSIQDESGRQTFNN-BTJKTKAUSA-N
XLogP3.00
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.00
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;5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine?
The IUPAC name of (Z)-but-2-enedioic acid;5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine (CID 11957713) is (Z)-but-2-enedioic acid;5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine is CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine?
The InChIKey is FSIQDESGRQTFNN-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H27NO2.C4H4O4/c1-5-7-18(8-6-2)15-9-13-11-16(19-3)17(20-4)12-14(13)10-15;5-3(6)1-2-4(7)8/h11-12,15H,5-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine?
(Z)-but-2-enedioic acid;5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine has a molecular weight of 393.48 g/mol, XLogP of 3.00, 9 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;5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine is sourced from PubChem (CID 11957713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).