(Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-2-amine

C24H30N2O4 — CID 6444794

IUPAC(Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-2-amine
SMILESCC(CN1Cc2ccccc2Cc2ccccc2C1)N(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H26N2.C4H4O4/c1-16(21(2)3)13-22-14-19-10-6-4-8-17(19)12-18-9-5-7-11-20(18)15-22;5-3(6)1-2-4(7)8/h4-11,16H,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyYTESPLBNCUQANF-BTJKTKAUSA-N
MW410.51 g/mol
LogP3.25
Rot. Bonds5

About (Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-2-amine

(Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-2-amine (PubChem CID 6444794) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-2-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-2-amine
PubChem CID6444794
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name(Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-2-amine
SMILESCC(CN1Cc2ccccc2Cc2ccccc2C1)N(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H26N2.C4H4O4/c1-16(21(2)3)13-22-14-19-10-6-4-8-17(19)12-18-9-5-7-11-20(18)15-22;5-3(6)1-2-4(7)8/h4-11,16H,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyYTESPLBNCUQANF-BTJKTKAUSA-N
XLogP3.25
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Isoquinoline, 1,2,3,4-tetrahydro-2-methyl-8-phenyl-, 2-butenedioate (1:1)
CID 6447392
(E)-4-(4-benzhydrylpiperazin-1-yl)-4-oxobut-2-enoic acid
CID 808806
(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 127030821
6H-Dibenz(c,g)azonine, 5,7,12,13-tetrahydro-6-isopropyl-, maleate
CID 6444937
1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid
CID 15945680
1-benzyl-N-methyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine;(E)-but-2-enedioic acid
CID 44340880
Dibenz(c,f)azocine, 6-(3-(dimethylamino)propyl)-5,6,7,12-tetrahydro-, maleate (1:2)
CID 6444793
Dibenz(c,f)azocine, 5,6,7,12-tetrahydro-6-(3-(4-methyl-1-piperazinyl)propyl)-, maleate (1:3)
CID 6444795
1-Piperazineethanol, 4-(3-(5,6,7,12-tetrahydro-6H-dibenz(c,f)azocin-6-yl)propyl)-, maleate (1:3)
CID 6444796
Dibenz(c,f)azocine-6(5H)-ethanol, 7,12-dihydro-alpha-methyl-, maleate (1:1)
CID 6444797
Dibenz(c,f)azocine, 5,6,7,12-tetrahydro-6-(2-(1-methyl-2-piperidyl)ethyl)-, maleate (1:2)
CID 6444798
Dibenz(c,f)azocine, 6-(2-(diethylamino)ethyl)-5,6,7,12-tetrahydro-, maleate (1:2)
CID 6444799

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-2-amine?
The IUPAC name of (Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-2-amine (CID 6444794) is (Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-2-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-2-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-2-amine is CC(CN1Cc2ccccc2Cc2ccccc2C1)N(C)C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-2-amine?
The InChIKey is YTESPLBNCUQANF-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H26N2.C4H4O4/c1-16(21(2)3)13-22-14-19-10-6-4-8-17(19)12-18-9-5-7-11-20(18)15-22;5-3(6)1-2-4(7)8/h4-11,16H,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-2-amine?
(Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-2-amine has a molecular weight of 410.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)-N,N-dimethylpropan-2-amine is sourced from PubChem (CID 6444794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).