2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide

C20H24ClN3O2 — CID 59946023

IUPAC2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide
SMILESCN(c1ccc(C(N)=O)c(Cl)c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C20H24ClN3O2/c1-23(15-7-8-17(20(22)26)18(21)11-15)19(14-5-3-2-4-6-14)13-24-10-9-16(25)12-24/h2-8,11,16,19,25H,9-10,12-13H2,1H3,(H2,22,26)/t16-,19+/m0/s1
InChIKeyZQAIZLUVFAJIAA-QFBILLFUSA-N
MW373.88 g/mol
LogP2.68
Rot. Bonds6

About 2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide

2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide (PubChem CID 59946023) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is 2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide.

Molecular Properties

Compound Name2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide
PubChem CID59946023
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide
SMILESCN(c1ccc(C(N)=O)c(Cl)c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C20H24ClN3O2/c1-23(15-7-8-17(20(22)26)18(21)11-15)19(14-5-3-2-4-6-14)13-24-10-9-16(25)12-24/h2-8,11,16,19,25H,9-10,12-13H2,1H3,(H2,22,26)/t16-,19+/m0/s1
InChIKeyZQAIZLUVFAJIAA-QFBILLFUSA-N
XLogP2.68
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium
CID 160869676
4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N,N-dimethylbenzamide
CID 57208985
[3-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzoyl]azanide;praseodymium
CID 59946012
4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide
CID 21361724
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(N-methylanilino)acetamide
CID 21074159
4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(3,3,3-trifluoropropyl)benzamide
CID 20640569
N-butyl-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]benzamide
CID 57211752
4-[[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-2-ethoxybenzamide
CID 154420233
3-chloro-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide
CID 22992920
azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 19746392
4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(2,2,3,3,3-pentafluoropropyl)benzamide
CID 20640568
2-chloro-4-[methyl-[(1S)-2-[(3S)-3-(oxan-2-yloxy)pyrrolidin-1-yl]-1-phenylethyl]amino]-N-propylbenzamide
CID 20640585

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide?
The IUPAC name of 2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide (CID 59946023) is 2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide.
What is the SMILES notation for 2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide?
The canonical SMILES for 2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide is CN(c1ccc(C(N)=O)c(Cl)c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of 2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide?
The InChIKey is ZQAIZLUVFAJIAA-QFBILLFUSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-23(15-7-8-17(20(22)26)18(21)11-15)19(14-5-3-2-4-6-14)13-24-10-9-16(25)12-24/h2-8,11,16,19,25H,9-10,12-13H2,1H3,(H2,22,26)/t16-,19+/m0/s1.
What are the key properties of 2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide?
2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide has a molecular weight of 373.88 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide is sourced from PubChem (CID 59946023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).