(Z)-but-2-enedioic acid;(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine

C20H23ClN2O4 — CID 5281070

IUPAC(Z)-but-2-enedioic acid;(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
SMILESCN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1
InChIKeyDBAKFASWICGISY-DASCVMRKSA-N
MW390.87 g/mol
LogP3.53
Rot. Bonds7

About (Z)-but-2-enedioic acid;(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine

(Z)-but-2-enedioic acid;(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine (PubChem CID 5281070) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
PubChem CID5281070
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Name(Z)-but-2-enedioic acid;(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
SMILESCN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1
InChIKeyDBAKFASWICGISY-DASCVMRKSA-N
XLogP3.53
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.53
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

(+-)-Chlorpheniramine
CID 2725
Dexchlorpheniramine
CID 33036
Chlorpheniramine Maleate
CID 5281068
Carbinoxamine Maleate
CID 5282409
(+-)-Brompheniramine maleate
CID 5281067
Pheniramine Maleate
CID 5282139
(+)-Brompheniramine Maleate
CID 6433334
Azatadine Maleate
CID 5281066
Chlorphenamine Maleate
CID 6433151
(S)-(+)-Dimethindene maleate
CID 56972160
Dimethindene Maleate
CID 5282414
(-)-Chlorpheniramine
CID 716121

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine (CID 5281070) is (Z)-but-2-enedioic acid;(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine is CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine?
The InChIKey is DBAKFASWICGISY-DASCVMRKSA-N. The full InChI is InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1.
What are the key properties of (Z)-but-2-enedioic acid;(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine?
(Z)-but-2-enedioic acid;(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine has a molecular weight of 390.87 g/mol, XLogP of 3.53, 7 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;(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine is sourced from PubChem (CID 5281070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).