bis(4-amino-2,3-dihydro-1H-inden-1-yl) (E)-but-2-enedioate

C22H22N2O4 — CID 174430284

IUPACbis(4-amino-2,3-dihydro-1H-inden-1-yl) (E)-but-2-enedioate
SMILESNc1cccc2c1CCC2OC(=O)/C=C/C(=O)OC1CCc2c(N)cccc21
InChIInChI=1S/C22H22N2O4/c23-17-5-1-3-15-13(17)7-9-19(15)27-21(25)11-12-22(26)28-20-10-8-14-16(20)4-2-6-18(14)24/h1-6,11-12,19-20H,7-10,23-24H2/b12-11+
InChIKeyQPNJTYVBYZOCDA-VAWYXSNFSA-N
MW378.43 g/mol
LogP3.17
Rot. Bonds4

About bis(4-amino-2,3-dihydro-1H-inden-1-yl) (E)-but-2-enedioate

bis(4-amino-2,3-dihydro-1H-inden-1-yl) (E)-but-2-enedioate (PubChem CID 174430284) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is bis(4-amino-2,3-dihydro-1H-inden-1-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(4-amino-2,3-dihydro-1H-inden-1-yl) (E)-but-2-enedioate
PubChem CID174430284
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namebis(4-amino-2,3-dihydro-1H-inden-1-yl) (E)-but-2-enedioate
SMILESNc1cccc2c1CCC2OC(=O)/C=C/C(=O)OC1CCc2c(N)cccc21
InChIInChI=1S/C22H22N2O4/c23-17-5-1-3-15-13(17)7-9-19(15)27-21(25)11-12-22(26)28-20-10-8-14-16(20)4-2-6-18(14)24/h1-6,11-12,19-20H,7-10,23-24H2/b12-11+
InChIKeyQPNJTYVBYZOCDA-VAWYXSNFSA-N
XLogP3.17
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R)-4-amino-2,3-dihydro-1H-indene-1-carboxylic acid
CID 86332255
2,3-dihydro-1H-indene-1,4-diamine
CID 55293440
methyl 2-(4-amino-2,3-dihydro-1H-inden-1-yl)-2-methylpropanoate
CID 105493116
1-N,1-N-dimethyl-2,3-dihydro-1H-indene-1,4-diamine
CID 105436662
5-amino-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
CID 174491506
1-(4-amino-2,3-dihydro-1H-inden-1-yl)-3-propan-2-ylurea
CID 165476164
(5-formyl-4-methyl-2,3-dihydro-1H-inden-1-yl) acetate
CID 174515745
(4-formylphenyl) 5-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 88775312
[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
CID 92978915
N-(4-amino-2,3-dihydro-1H-inden-1-yl)methanesulfonamide
CID 165486716
1-methoxy-2,3-dihydro-1H-indene-4-carbaldehyde
CID 88980430
1-acetyloxy-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 174501527

Frequently Asked Questions

What is the IUPAC name of bis(4-amino-2,3-dihydro-1H-inden-1-yl) (E)-but-2-enedioate?
The IUPAC name of bis(4-amino-2,3-dihydro-1H-inden-1-yl) (E)-but-2-enedioate (CID 174430284) is bis(4-amino-2,3-dihydro-1H-inden-1-yl) (E)-but-2-enedioate.
What is the SMILES notation for bis(4-amino-2,3-dihydro-1H-inden-1-yl) (E)-but-2-enedioate?
The canonical SMILES for bis(4-amino-2,3-dihydro-1H-inden-1-yl) (E)-but-2-enedioate is Nc1cccc2c1CCC2OC(=O)/C=C/C(=O)OC1CCc2c(N)cccc21.
What is the InChIKey of bis(4-amino-2,3-dihydro-1H-inden-1-yl) (E)-but-2-enedioate?
The InChIKey is QPNJTYVBYZOCDA-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H22N2O4/c23-17-5-1-3-15-13(17)7-9-19(15)27-21(25)11-12-22(26)28-20-10-8-14-16(20)4-2-6-18(14)24/h1-6,11-12,19-20H,7-10,23-24H2/b12-11+.
What are the key properties of bis(4-amino-2,3-dihydro-1H-inden-1-yl) (E)-but-2-enedioate?
bis(4-amino-2,3-dihydro-1H-inden-1-yl) (E)-but-2-enedioate has a molecular weight of 378.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-amino-2,3-dihydro-1H-inden-1-yl) (E)-but-2-enedioate is sourced from PubChem (CID 174430284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).