2-[4-[[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone

C22H34N2O3 — CID 98785521

IUPAC2-[4-[[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone
SMILESCOc1cc(CN[C@H]2CCC[C@H](C)[C@@H]2C)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C22H34N2O3/c1-16-7-6-8-19(17(16)2)23-14-18-9-10-20(21(13-18)26-3)27-15-22(25)24-11-4-5-12-24/h9-10,13,16-17,19,23H,4-8,11-12,14-15H2,1-3H3/t16-,17-,19-/m0/s1
InChIKeyXLTHLDILRPMXCA-LNLFQRSKSA-N
MW374.53 g/mol
LogP3.61
Rot. Bonds7

About 2-[4-[[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone

2-[4-[[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 98785521) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-[4-[[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID98785521
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name2-[4-[[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone
SMILESCOc1cc(CN[C@H]2CCC[C@H](C)[C@@H]2C)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C22H34N2O3/c1-16-7-6-8-19(17(16)2)23-14-18-9-10-20(21(13-18)26-3)27-15-22(25)24-11-4-5-12-24/h9-10,13,16-17,19,23H,4-8,11-12,14-15H2,1-3H3/t16-,17-,19-/m0/s1
InChIKeyXLTHLDILRPMXCA-LNLFQRSKSA-N
XLogP3.61
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[2-methoxy-4-[[(2-methylcyclopentyl)amino]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 119123900
2-[2-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]-1-piperidin-1-ylethanone
CID 2991415
2-(2-methoxy-4-prop-2-enylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134041956
2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone
CID 62110109
2-[4-[(iodomethylamino)methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
CID 126537590
methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate
CID 11923909
2-[4-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 39965932
methyl 2-[4-[(cyclopropylamino)methyl]-2-methoxyphenoxy]acetate
CID 60881875
N-[(4-methoxy-3-methylphenyl)methyl]-2-methylcyclopentan-1-amine
CID 55171660
4-[[(2,3-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol
CID 43179140
N-[(2-methoxy-4-pyridinyl)methyl]-2,3-dimethylcyclohexan-1-amine
CID 64763111
2-(2-methoxy-4-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 78765268

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone (CID 98785521) is 2-[4-[[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone is COc1cc(CN[C@H]2CCC[C@H](C)[C@@H]2C)ccc1OCC(=O)N1CCCC1.
What is the InChIKey of 2-[4-[[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is XLTHLDILRPMXCA-LNLFQRSKSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-16-7-6-8-19(17(16)2)23-14-18-9-10-20(21(13-18)26-3)27-15-22(25)24-11-4-5-12-24/h9-10,13,16-17,19,23H,4-8,11-12,14-15H2,1-3H3/t16-,17-,19-/m0/s1.
What are the key properties of 2-[4-[[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone?
2-[4-[[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 374.53 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 98785521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).