(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone

C21H34N4O — CID 97153883

IUPAC(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
SMILESCc1cccc([C@@H](C(=O)N2CCN(CCN3CCCC3)CC2)N(C)C)c1
InChIInChI=1S/C21H34N4O/c1-18-7-6-8-19(17-18)20(22(2)3)21(26)25-15-13-24(14-16-25)12-11-23-9-4-5-10-23/h6-8,17,20H,4-5,9-16H2,1-3H3/t20-/m0/s1
InChIKeyNAQTXOLOIWNVGZ-FQEVSTJZSA-N
MW358.53 g/mol
LogP1.84
Rot. Bonds6

About (2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone

(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone (PubChem CID 97153883) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
PubChem CID97153883
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
SMILESCc1cccc([C@@H](C(=O)N2CCN(CCN3CCCC3)CC2)N(C)C)c1
InChIInChI=1S/C21H34N4O/c1-18-7-6-8-19(17-18)20(22(2)3)21(26)25-15-13-24(14-16-25)12-11-23-9-4-5-10-23/h6-8,17,20H,4-5,9-16H2,1-3H3/t20-/m0/s1
InChIKeyNAQTXOLOIWNVGZ-FQEVSTJZSA-N
XLogP1.84
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-carboxamide
CID 97116910
(2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 97202274
2-(dimethylamino)-2-(2-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 72931057
1-[4-[2-(dimethylamino)-2-phenylacetyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110611656
2-(dimethylamino)-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 72881733
(2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 97193821
2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 72849565
(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 97125402
1-butyl-4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one
CID 72871012
2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone
CID 72933969
1-butyl-4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one
CID 97123892
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone
CID 97153427

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone?
The IUPAC name of (2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone (CID 97153883) is (2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for (2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for (2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone is Cc1cccc([C@@H](C(=O)N2CCN(CCN3CCCC3)CC2)N(C)C)c1.
What is the InChIKey of (2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone?
The InChIKey is NAQTXOLOIWNVGZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H34N4O/c1-18-7-6-8-19(17-18)20(22(2)3)21(26)25-15-13-24(14-16-25)12-11-23-9-4-5-10-23/h6-8,17,20H,4-5,9-16H2,1-3H3/t20-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone?
(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone has a molecular weight of 358.53 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 97153883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).