(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid

C20H25ClN2O5 — CID 69128691

IUPAC(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid
SMILESCN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C16H19ClN2.C4H6O5/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-2(4(8)9)1-3(6)7/h3-9,11,15H,10,12H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)/t15-;/m1./s1
InChIKeyXRSOOZQJZGZSHC-XFULWGLBSA-N
MW408.88 g/mol
LogP2.73
Rot. Bonds8

About (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid

(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid (PubChem CID 69128691) has the molecular formula C20H25ClN2O5 and a molecular weight of 408.88 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid
PubChem CID69128691
Molecular FormulaC20H25ClN2O5
Molecular Weight408.88 g/mol
Exact Mass408.15
IUPAC Name(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid
SMILESCN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C16H19ClN2.C4H6O5/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-2(4(8)9)1-3(6)7/h3-9,11,15H,10,12H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)/t15-;/m1./s1
InChIKeyXRSOOZQJZGZSHC-XFULWGLBSA-N
XLogP2.73
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

calcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 69305247
4-(4-chlorophenyl)-N,N-dimethyl-4-pyridin-2-ylbutan-1-amine
CID 90681228
(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
CID 6328079
(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
CID 6433334
(3R)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
CID 52949763
ethyl 4-[3-(dimethylamino)-1-pyridin-2-ylpropyl]benzoate
CID 10222746
3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,7-dimethylpurine-2,6-dione
CID 53235529
[2-(4-chlorophenyl)-2-pyridin-2-ylethyl]carbamic acid
CID 155128689
bis[3-(4-chlorophenyl)-1-(dimethylamino)-3-pyridin-2-ylpropyl] (Z)-but-2-enedioate
CID 123133599
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
CID 56841616

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid?
The IUPAC name of (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid (CID 69128691) is (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid is CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)CC(O)C(=O)O.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid?
The InChIKey is XRSOOZQJZGZSHC-XFULWGLBSA-N. The full InChI is InChI=1S/C16H19ClN2.C4H6O5/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-2(4(8)9)1-3(6)7/h3-9,11,15H,10,12H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)/t15-;/m1./s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid?
(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid has a molecular weight of 408.88 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid is sourced from PubChem (CID 69128691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).