1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone

C22H34N2O — CID 95782518

IUPAC1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone
SMILESCCN(C)C[C@@H]1CCN(C(=O)CC2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C22H34N2O/c1-3-23(2)16-19-13-14-24(17-19)22(25)15-18-9-11-21(12-10-18)20-7-5-4-6-8-20/h4-8,18-19,21H,3,9-17H2,1-2H3/t18?,19-,21?/m0/s1
InChIKeyWDLOGYMLZLZNOB-SCCNAQOGSA-N
MW342.53 g/mol
LogP4.15
Rot. Bonds6

About 1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone

1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone (PubChem CID 95782518) has the molecular formula C22H34N2O and a molecular weight of 342.53 g/mol. Its IUPAC name is 1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone
PubChem CID95782518
Molecular FormulaC22H34N2O
Molecular Weight342.53 g/mol
Exact Mass342.27
IUPAC Name1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone
SMILESCCN(C)C[C@@H]1CCN(C(=O)CC2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C22H34N2O/c1-3-23(2)16-19-13-14-24(17-19)22(25)15-18-9-11-21(12-10-18)20-7-5-4-6-8-20/h4-8,18-19,21H,3,9-17H2,1-2H3/t18?,19-,21?/m0/s1
InChIKeyWDLOGYMLZLZNOB-SCCNAQOGSA-N
XLogP4.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone;hydrochloride
CID 119486230
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 119896702
1-[4-(methylamino)piperidin-1-yl]-2-(4-phenylcyclohexyl)ethanone
CID 119562932
1-(3-hydroxypiperidin-1-yl)-2-(4-phenylcyclohexyl)ethanone
CID 111109085
(3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid
CID 119174116
2-amino-1-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119896673
1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone
CID 92633659
1-[3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone
CID 110246207
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-phenylcyclohexyl)ethanone
CID 119595751
2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 95782520
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4-phenylcyclohexyl)ethanone;hydrochloride
CID 119624456
1-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(1-hydroxycyclopentyl)ethanone
CID 111540756

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone?
The IUPAC name of 1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone (CID 95782518) is 1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone?
The canonical SMILES for 1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone is CCN(C)C[C@@H]1CCN(C(=O)CC2CCC(c3ccccc3)CC2)C1.
What is the InChIKey of 1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone?
The InChIKey is WDLOGYMLZLZNOB-SCCNAQOGSA-N. The full InChI is InChI=1S/C22H34N2O/c1-3-23(2)16-19-13-14-24(17-19)22(25)15-18-9-11-21(12-10-18)20-7-5-4-6-8-20/h4-8,18-19,21H,3,9-17H2,1-2H3/t18?,19-,21?/m0/s1.
What are the key properties of 1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone?
1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone has a molecular weight of 342.53 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone is sourced from PubChem (CID 95782518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).