(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide

C23H29ClN4O3 — CID 30621176

IUPAC(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide
SMILESCOc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(CC(=O)N(C)C)CC2)cc1Cl
InChIInChI=1S/C23H29ClN4O3/c1-26(2)21(29)16-27-11-13-28(14-12-27)22(17-7-5-4-6-8-17)23(30)25-18-9-10-20(31-3)19(24)15-18/h4-10,15,22H,11-14,16H2,1-3H3,(H,25,30)/t22-/m0/s1
InChIKeyIASRAKAAOBIBPJ-QFIPXVFZSA-N
MW444.96 g/mol
LogP2.73
Rot. Bonds7

About (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide

(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide (PubChem CID 30621176) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide
PubChem CID30621176
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide
SMILESCOc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(CC(=O)N(C)C)CC2)cc1Cl
InChIInChI=1S/C23H29ClN4O3/c1-26(2)21(29)16-27-11-13-28(14-12-27)22(17-7-5-4-6-8-17)23(30)25-18-9-10-20(31-3)19(24)15-18/h4-10,15,22H,11-14,16H2,1-3H3,(H,25,30)/t22-/m0/s1
InChIKeyIASRAKAAOBIBPJ-QFIPXVFZSA-N
XLogP2.73
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
(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-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 55470928
(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
N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
CID 78899528
N-(3-chloro-4-methoxyphenyl)-2-(3-oxopiperazin-1-yl)-2-phenylacetamide
CID 42912246
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide
CID 2448741
(2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylacetamide
CID 51927903
N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-2-pyrrolidin-1-ylacetamide
CID 86964025
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-2-phenylacetamide
CID 27248358

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide (CID 30621176) is (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide is COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(CC(=O)N(C)C)CC2)cc1Cl.
What is the InChIKey of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide?
The InChIKey is IASRAKAAOBIBPJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-26(2)21(29)16-27-11-13-28(14-12-27)22(17-7-5-4-6-8-17)23(30)25-18-9-10-20(31-3)19(24)15-18/h4-10,15,22H,11-14,16H2,1-3H3,(H,25,30)/t22-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide?
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide has a molecular weight of 444.96 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 30621176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).