1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone

C20H30N2O2 — CID 97477683

IUPAC1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CC[C@H](OCC2CC2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C20H30N2O2/c1-21(2)14-20(23)22-11-10-19(24-15-17-8-9-17)18(13-22)12-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyYFXWEFKJBDJHEG-OALUTQOASA-N
MW330.47 g/mol
LogP2.43
Rot. Bonds7

About 1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone

1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 97477683) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID97477683
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CC[C@H](OCC2CC2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C20H30N2O2/c1-21(2)14-20(23)22-11-10-19(24-15-17-8-9-17)18(13-22)12-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyYFXWEFKJBDJHEG-OALUTQOASA-N
XLogP2.43
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-2-ylmethanone
CID 97422838
[(3R,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyridin-2-ylmethanone
CID 124801072
[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 97422517
[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97422827
[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 97422533
(3R,4S)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]-N,N-dimethylpiperidine-1-carboxamide
CID 125219086
[(3R,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyridin-3-ylmethanone
CID 124793902
[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 97422522
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-N,N-dimethylpyrrolidine-1-carboxamide
CID 97384217
1-[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-2-methylsulfonylethanone
CID 124788434
1-[(3S,4S)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97475456
1-(3-benzylpiperazin-1-yl)-2-(dimethylamino)ethanone
CID 82246230

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone (CID 97477683) is 1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CC[C@H](OCC2CC2)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of 1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is YFXWEFKJBDJHEG-OALUTQOASA-N. The full InChI is InChI=1S/C20H30N2O2/c1-21(2)14-20(23)22-11-10-19(24-15-17-8-9-17)18(13-22)12-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone?
1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 330.47 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 97477683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).