(2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide

C24H23ClN2O2 — CID 2448741

IUPAC(2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide
SMILESCOc1ccc(NC(=O)[C@H](c2ccccc2)N2CCc3ccccc3C2)cc1Cl
InChIInChI=1S/C24H23ClN2O2/c1-29-22-12-11-20(15-21(22)25)26-24(28)23(18-8-3-2-4-9-18)27-14-13-17-7-5-6-10-19(17)16-27/h2-12,15,23H,13-14,16H2,1H3,(H,26,28)/t23-/m0/s1
InChIKeyKLBODHUJHNBQGU-QHCPKHFHSA-N
MW406.91 g/mol
LogP5.09
Rot. Bonds5

About (2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide

(2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide (PubChem CID 2448741) has the molecular formula C24H23ClN2O2 and a molecular weight of 406.91 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide
PubChem CID2448741
Molecular FormulaC24H23ClN2O2
Molecular Weight406.91 g/mol
Exact Mass406.14
IUPAC Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide
SMILESCOc1ccc(NC(=O)[C@H](c2ccccc2)N2CCc3ccccc3C2)cc1Cl
InChIInChI=1S/C24H23ClN2O2/c1-29-22-12-11-20(15-21(22)25)26-24(28)23(18-8-3-2-4-9-18)27-14-13-17-7-5-6-10-19(17)16-27/h2-12,15,23H,13-14,16H2,1H3,(H,26,28)/t23-/m0/s1
InChIKeyKLBODHUJHNBQGU-QHCPKHFHSA-N
XLogP5.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.91
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896689
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896685
N-(3-chloro-4-methoxyphenyl)-2-(3-oxopiperazin-1-yl)-2-phenylacetamide
CID 42912246
(2R)-N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 2549166
N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
CID 78899528
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-2-phenylacetamide
CID 6598333
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-2-phenylacetamide
CID 2419129
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 17449931
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2545808
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide
CID 30621176
(2R)-2-chloro-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2392261
N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 55470928

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide?
The IUPAC name of (2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide (CID 2448741) is (2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide?
The canonical SMILES for (2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide is COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCc3ccccc3C2)cc1Cl.
What is the InChIKey of (2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide?
The InChIKey is KLBODHUJHNBQGU-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23ClN2O2/c1-29-22-12-11-20(15-21(22)25)26-24(28)23(18-8-3-2-4-9-18)27-14-13-17-7-5-6-10-19(17)16-27/h2-12,15,23H,13-14,16H2,1H3,(H,26,28)/t23-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide?
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide has a molecular weight of 406.91 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide is sourced from PubChem (CID 2448741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).