ethyl 4-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate

C18H27N3O3 — CID 97124771

IUPACethyl 4-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](c2ccccc2C)N(C)C)CC1
InChIInChI=1S/C18H27N3O3/c1-5-24-18(23)21-12-10-20(11-13-21)17(22)16(19(3)4)15-9-7-6-8-14(15)2/h6-9,16H,5,10-13H2,1-4H3/t16-/m0/s1
InChIKeyYBUCYGNMEVOFGC-INIZCTEOSA-N
MW333.43 g/mol
LogP1.90
Rot. Bonds4

About ethyl 4-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate (PubChem CID 97124771) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate
PubChem CID97124771
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nameethyl 4-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](c2ccccc2C)N(C)C)CC1
InChIInChI=1S/C18H27N3O3/c1-5-24-18(23)21-12-10-20(11-13-21)17(22)16(19(3)4)15-9-7-6-8-14(15)2/h6-9,16H,5,10-13H2,1-4H3/t16-/m0/s1
InChIKeyYBUCYGNMEVOFGC-INIZCTEOSA-N
XLogP1.90
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(dimethylamino)-2-(2-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 72931057
4-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 97202211
ethyl 1-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
CID 45223738
2-(dimethylamino)-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 72865250
ethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 97189636
(2R)-2-(dimethylamino)-2-(2-methylphenyl)-1-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanone
CID 97192752
(2S)-2-(dimethylamino)-2-(2-methylphenyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 97200726
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
6-[4-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 97194787
2-(dimethylamino)-2-(2-fluorophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 146388962
ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 110756038
ethyl 3-(dimethylamino)-3-(2-methylphenyl)propanoate
CID 64540717

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate (CID 97124771) is ethyl 4-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](c2ccccc2C)N(C)C)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate?
The InChIKey is YBUCYGNMEVOFGC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-5-24-18(23)21-12-10-20(11-13-21)17(22)16(19(3)4)15-9-7-6-8-14(15)2/h6-9,16H,5,10-13H2,1-4H3/t16-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 97124771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).