(2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium

C21H27ClN3O2Pr- — CID 160869676

IUPAC(2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium
SMILESCN(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1.[NH-]C(=O)c1ccccc1Cl.[Pr]
InChIInChI=1S/C14H22N2O.C7H6ClNO.Pr/c1-15(2)14(12-6-4-3-5-7-12)11-16-9-8-13(17)10-16;8-6-4-2-1-3-5(6)7(9)10;/h3-7,13-14,17H,8-11H2,1-2H3;1-4H,(H2,9,10);/p-1/t13-,14+;;/m0../s1
InChIKeyRTFLSFHEHIMUMG-WICJZZOFSA-M
MW529.83 g/mol
LogP3.89
Rot. Bonds5

About (2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium

(2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium (PubChem CID 160869676) has the molecular formula C21H27ClN3O2Pr- and a molecular weight of 529.83 g/mol. Its IUPAC name is (2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium.

Molecular Properties

Compound Name(2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium
PubChem CID160869676
Molecular FormulaC21H27ClN3O2Pr-
Molecular Weight529.83 g/mol
Exact Mass529.09
IUPAC Name(2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium
SMILESCN(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1.[NH-]C(=O)c1ccccc1Cl.[Pr]
InChIInChI=1S/C14H22N2O.C7H6ClNO.Pr/c1-15(2)14(12-6-4-3-5-7-12)11-16-9-8-13(17)10-16;8-6-4-2-1-3-5(6)7(9)10;/h3-7,13-14,17H,8-11H2,1-2H3;1-4H,(H2,9,10);/p-1/t13-,14+;;/m0../s1
InChIKeyRTFLSFHEHIMUMG-WICJZZOFSA-M
XLogP3.89
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.83
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzoyl]azanide;praseodymium
CID 59946012
2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide
CID 59946023
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(N-methylanilino)acetamide
CID 21074159
4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N,N-dimethylbenzamide
CID 57208985
2-(4-chloroanilino)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 67854423
4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide
CID 21361724
3-chloro-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide
CID 22992920
2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylacetohydrazide
CID 139788084
azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 19746392
2-(4,5-dichloro-2-nitrophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
CID 10074253
N-butyl-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]benzamide
CID 57211752
2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride
CID 22941425

Frequently Asked Questions

What is the IUPAC name of (2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium?
The IUPAC name of (2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium (CID 160869676) is (2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium.
What is the SMILES notation for (2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium?
The canonical SMILES for (2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium is CN(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1.[NH-]C(=O)c1ccccc1Cl.[Pr].
What is the InChIKey of (2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium?
The InChIKey is RTFLSFHEHIMUMG-WICJZZOFSA-M. The full InChI is InChI=1S/C14H22N2O.C7H6ClNO.Pr/c1-15(2)14(12-6-4-3-5-7-12)11-16-9-8-13(17)10-16;8-6-4-2-1-3-5(6)7(9)10;/h3-7,13-14,17H,8-11H2,1-2H3;1-4H,(H2,9,10);/p-1/t13-,14+;;/m0../s1.
What are the key properties of (2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium?
(2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium has a molecular weight of 529.83 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium is sourced from PubChem (CID 160869676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).