2-[3-[[(3R,4S)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide

C18H27N3O2 — CID 133123905

IUPAC2-[3-[[(3R,4S)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide
SMILESCN(C)[C@@H]1CN(Cc2cccc(OCC(N)=O)c2)C[C@H]1C1CC1
InChIInChI=1S/C18H27N3O2/c1-20(2)17-11-21(10-16(17)14-6-7-14)9-13-4-3-5-15(8-13)23-12-18(19)22/h3-5,8,14,16-17H,6-7,9-12H2,1-2H3,(H2,19,22)/t16-,17+/m0/s1
InChIKeyFBQPFBPWRUIAAB-DLBZAZTESA-N
MW317.43 g/mol
LogP1.32
Rot. Bonds7

About 2-[3-[[(3R,4S)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide

2-[3-[[(3R,4S)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide (PubChem CID 133123905) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[3-[[(3R,4S)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[(3R,4S)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide
PubChem CID133123905
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2-[3-[[(3R,4S)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide
SMILESCN(C)[C@@H]1CN(Cc2cccc(OCC(N)=O)c2)C[C@H]1C1CC1
InChIInChI=1S/C18H27N3O2/c1-20(2)17-11-21(10-16(17)14-6-7-14)9-13-4-3-5-15(8-13)23-12-18(19)22/h3-5,8,14,16-17H,6-7,9-12H2,1-2H3,(H2,19,22)/t16-,17+/m0/s1
InChIKeyFBQPFBPWRUIAAB-DLBZAZTESA-N
XLogP1.32
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]phenoxy]acetamide
CID 91830993
2-[4-[[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methyl]-2-chlorophenoxy]acetamide
CID 135099507
2-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 110031073
(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine
CID 72885634
[(3S,4R)-4-(dimethylamino)-1-[(3-ethoxyphenyl)methyl]piperidin-3-yl]methanol
CID 71830135
2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetamide
CID 71935665
2-[3-[[2-(2-methoxyethyl)piperidin-1-yl]methyl]phenoxy]acetamide
CID 77080552
2-[(3R,4S)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 133112119
2-[3-[[[N-(1-benzylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992838
(1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 137344488
2-[3-[[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]phenoxy]acetamide
CID 96997026
2-[4-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 74245862

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3R,4S)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[(3R,4S)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide (CID 133123905) is 2-[3-[[(3R,4S)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[(3R,4S)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[(3R,4S)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide is CN(C)[C@@H]1CN(Cc2cccc(OCC(N)=O)c2)C[C@H]1C1CC1.
What is the InChIKey of 2-[3-[[(3R,4S)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide?
The InChIKey is FBQPFBPWRUIAAB-DLBZAZTESA-N. The full InChI is InChI=1S/C18H27N3O2/c1-20(2)17-11-21(10-16(17)14-6-7-14)9-13-4-3-5-15(8-13)23-12-18(19)22/h3-5,8,14,16-17H,6-7,9-12H2,1-2H3,(H2,19,22)/t16-,17+/m0/s1.
What are the key properties of 2-[3-[[(3R,4S)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide?
2-[3-[[(3R,4S)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide has a molecular weight of 317.43 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3R,4S)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide is sourced from PubChem (CID 133123905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).