bis[3-(4-chlorophenyl)-1-(dimethylamino)-3-pyridin-2-ylpropyl] (Z)-but-2-enedioate

C36H38Cl2N4O4 — CID 123133599

IUPACbis[3-(4-chlorophenyl)-1-(dimethylamino)-3-pyridin-2-ylpropyl] (Z)-but-2-enedioate
SMILESCN(C)C(CC(c1ccc(Cl)cc1)c1ccccn1)OC(=O)/C=C\C(=O)OC(CC(c1ccc(Cl)cc1)c1ccccn1)N(C)C
InChIInChI=1S/C36H38Cl2N4O4/c1-41(2)33(23-29(31-9-5-7-21-39-31)25-11-15-27(37)16-12-25)45-35(43)19-20-36(44)46-34(42(3)4)24-30(32-10-6-8-22-40-32)26-13-17-28(38)18-14-26/h5-22,29-30,33-34H,23-24H2,1-4H3/b20-19-
InChIKeyGGECVMBKIDWDRK-VXPUYCOJSA-N
MW661.63 g/mol
LogP6.95
Rot. Bonds14

About bis[3-(4-chlorophenyl)-1-(dimethylamino)-3-pyridin-2-ylpropyl] (Z)-but-2-enedioate

bis[3-(4-chlorophenyl)-1-(dimethylamino)-3-pyridin-2-ylpropyl] (Z)-but-2-enedioate (PubChem CID 123133599) has the molecular formula C36H38Cl2N4O4 and a molecular weight of 661.63 g/mol. Its IUPAC name is bis[3-(4-chlorophenyl)-1-(dimethylamino)-3-pyridin-2-ylpropyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[3-(4-chlorophenyl)-1-(dimethylamino)-3-pyridin-2-ylpropyl] (Z)-but-2-enedioate
PubChem CID123133599
Molecular FormulaC36H38Cl2N4O4
Molecular Weight661.63 g/mol
Exact Mass660.23
IUPAC Namebis[3-(4-chlorophenyl)-1-(dimethylamino)-3-pyridin-2-ylpropyl] (Z)-but-2-enedioate
SMILESCN(C)C(CC(c1ccc(Cl)cc1)c1ccccn1)OC(=O)/C=C\C(=O)OC(CC(c1ccc(Cl)cc1)c1ccccn1)N(C)C
InChIInChI=1S/C36H38Cl2N4O4/c1-41(2)33(23-29(31-9-5-7-21-39-31)25-11-15-27(37)16-12-25)45-35(43)19-20-36(44)46-34(42(3)4)24-30(32-10-6-8-22-40-32)26-13-17-28(38)18-14-26/h5-22,29-30,33-34H,23-24H2,1-4H3/b20-19-
InChIKeyGGECVMBKIDWDRK-VXPUYCOJSA-N
XLogP6.95
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.63
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-N,N-dimethyl-4-pyridin-2-ylbutan-1-amine
CID 90681228
[2-(4-chlorophenyl)-2-pyridin-2-ylethyl]carbamic acid
CID 155128689
calcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 69305247
(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid
CID 69128691
(3R)-3-(4-chlorophenyl)-3-pyridin-2-yl-N,N-bis(trideuteriomethyl)propan-1-amine
CID 131708765
(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,5-dinitrobenzoic acid
CID 169436384
(3R)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
CID 52949763
(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
CID 6433334
4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobut-2-enoic acid
CID 133052756
N-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-ethyl-4-methoxybutanamide
CID 95979967
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-pyridin-2-ylurea
CID 110491991
(E)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-pyridin-2-ylprop-2-enamide
CID 56816677

Frequently Asked Questions

What is the IUPAC name of bis[3-(4-chlorophenyl)-1-(dimethylamino)-3-pyridin-2-ylpropyl] (Z)-but-2-enedioate?
The IUPAC name of bis[3-(4-chlorophenyl)-1-(dimethylamino)-3-pyridin-2-ylpropyl] (Z)-but-2-enedioate (CID 123133599) is bis[3-(4-chlorophenyl)-1-(dimethylamino)-3-pyridin-2-ylpropyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[3-(4-chlorophenyl)-1-(dimethylamino)-3-pyridin-2-ylpropyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[3-(4-chlorophenyl)-1-(dimethylamino)-3-pyridin-2-ylpropyl] (Z)-but-2-enedioate is CN(C)C(CC(c1ccc(Cl)cc1)c1ccccn1)OC(=O)/C=C\C(=O)OC(CC(c1ccc(Cl)cc1)c1ccccn1)N(C)C.
What is the InChIKey of bis[3-(4-chlorophenyl)-1-(dimethylamino)-3-pyridin-2-ylpropyl] (Z)-but-2-enedioate?
The InChIKey is GGECVMBKIDWDRK-VXPUYCOJSA-N. The full InChI is InChI=1S/C36H38Cl2N4O4/c1-41(2)33(23-29(31-9-5-7-21-39-31)25-11-15-27(37)16-12-25)45-35(43)19-20-36(44)46-34(42(3)4)24-30(32-10-6-8-22-40-32)26-13-17-28(38)18-14-26/h5-22,29-30,33-34H,23-24H2,1-4H3/b20-19-.
What are the key properties of bis[3-(4-chlorophenyl)-1-(dimethylamino)-3-pyridin-2-ylpropyl] (Z)-but-2-enedioate?
bis[3-(4-chlorophenyl)-1-(dimethylamino)-3-pyridin-2-ylpropyl] (Z)-but-2-enedioate has a molecular weight of 661.63 g/mol, XLogP of 6.95, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(4-chlorophenyl)-1-(dimethylamino)-3-pyridin-2-ylpropyl] (Z)-but-2-enedioate is sourced from PubChem (CID 123133599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).