[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone

C18H29N3O2 — CID 124688335

IUPAC[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone
SMILESC[C@@H](N)[C@H]1CCCN(C(=O)c2ccccc2OCCN(C)C)C1
InChIInChI=1S/C18H29N3O2/c1-14(19)15-7-6-10-21(13-15)18(22)16-8-4-5-9-17(16)23-12-11-20(2)3/h4-5,8-9,14-15H,6-7,10-13,19H2,1-3H3/t14-,15+/m1/s1
InChIKeyHLIFBWOZVIGDIG-CABCVRRESA-N
MW319.45 g/mol
LogP1.83
Rot. Bonds6

About [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone

[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone (PubChem CID 124688335) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone
PubChem CID124688335
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone
SMILESC[C@@H](N)[C@H]1CCCN(C(=O)c2ccccc2OCCN(C)C)C1
InChIInChI=1S/C18H29N3O2/c1-14(19)15-7-6-10-21(13-15)18(22)16-8-4-5-9-17(16)23-12-11-20(2)3/h4-5,8-9,14-15H,6-7,10-13,19H2,1-3H3/t14-,15+/m1/s1
InChIKeyHLIFBWOZVIGDIG-CABCVRRESA-N
XLogP1.83
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone with MolForge

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyethoxy)phenyl]methanone;hydrochloride
CID 119596410
[2-[2-(dimethylamino)ethoxy]phenyl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119489592
[3-(1-aminoethyl)piperidin-1-yl]-[2-[(2-chlorophenyl)methoxy]phenyl]methanone
CID 119595906
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(2-benzylphenyl)methanone
CID 125135374
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-phenylmethanone;hydrochloride
CID 119592633
[3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119595456
[3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone;dihydrochloride
CID 119594620
[3-(1-aminoethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830655
[2-[2-(dimethylamino)ethoxy]phenyl]-[(3R)-3-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidin-1-yl]methanone
CID 92615923
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one
CID 125146243
[3-(1-aminoethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone;hydrochloride
CID 119595549
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 124513786

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone?
The IUPAC name of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone (CID 124688335) is [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone.
What is the SMILES notation for [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone?
The canonical SMILES for [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone is C[C@@H](N)[C@H]1CCCN(C(=O)c2ccccc2OCCN(C)C)C1.
What is the InChIKey of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone?
The InChIKey is HLIFBWOZVIGDIG-CABCVRRESA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14(19)15-7-6-10-21(13-15)18(22)16-8-4-5-9-17(16)23-12-11-20(2)3/h4-5,8-9,14-15H,6-7,10-13,19H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone?
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone has a molecular weight of 319.45 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone is sourced from PubChem (CID 124688335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).