2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone

C21H34N4O2 — CID 72894902

IUPAC2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCN1CCN(C[C@@H]2CN(C(=O)Cc3ccc(N(C)C)cc3)C[C@@H]2CO)CC1
InChIInChI=1S/C21H34N4O2/c1-22(2)20-6-4-17(5-7-20)12-21(27)25-14-18(19(15-25)16-26)13-24-10-8-23(3)9-11-24/h4-7,18-19,26H,8-16H2,1-3H3/t18-,19-/m1/s1
InChIKeyJCHZNWMXHXINMY-RTBURBONSA-N
MW374.53 g/mol
LogP0.61
Rot. Bonds6

About 2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone

2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 72894902) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID72894902
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCN1CCN(C[C@@H]2CN(C(=O)Cc3ccc(N(C)C)cc3)C[C@@H]2CO)CC1
InChIInChI=1S/C21H34N4O2/c1-22(2)20-6-4-17(5-7-20)12-21(27)25-14-18(19(15-25)16-26)13-24-10-8-23(3)9-11-24/h4-7,18-19,26H,8-16H2,1-3H3/t18-,19-/m1/s1
InChIKeyJCHZNWMXHXINMY-RTBURBONSA-N
XLogP0.61
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 70707825
2-(3,4-dimethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 72924391
2-(3,4-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 70736532
1-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 156606885
[4-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70777212
1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 70721950
2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 70752824
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 72929801
1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 70787109
2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 72877636
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 70747047
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 72939929

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone (CID 72894902) is 2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone is CN1CCN(C[C@@H]2CN(C(=O)Cc3ccc(N(C)C)cc3)C[C@@H]2CO)CC1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is JCHZNWMXHXINMY-RTBURBONSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-22(2)20-6-4-17(5-7-20)12-21(27)25-14-18(19(15-25)16-26)13-24-10-8-23(3)9-11-24/h4-7,18-19,26H,8-16H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of 2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone?
2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 374.53 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 72894902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).