[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone

C19H21Cl2N3O2 — CID 124688800

IUPAC[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone
SMILESC[C@@H](N)[C@H]1CCCN(C(=O)c2cccnc2Oc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C19H21Cl2N3O2/c1-12(22)13-4-3-9-24(11-13)19(25)15-5-2-8-23-18(15)26-17-7-6-14(20)10-16(17)21/h2,5-8,10,12-13H,3-4,9,11,22H2,1H3/t12-,13+/m1/s1
InChIKeyVHYPZNYJPOATIY-OLZOCXBDSA-N
MW394.30 g/mol
LogP4.38
Rot. Bonds4

About [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone

[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone (PubChem CID 124688800) has the molecular formula C19H21Cl2N3O2 and a molecular weight of 394.30 g/mol. Its IUPAC name is [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone
PubChem CID124688800
Molecular FormulaC19H21Cl2N3O2
Molecular Weight394.30 g/mol
Exact Mass393.10
IUPAC Name[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone
SMILESC[C@@H](N)[C@H]1CCCN(C(=O)c2cccnc2Oc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C19H21Cl2N3O2/c1-12(22)13-4-3-9-24(11-13)19(25)15-5-2-8-23-18(15)26-17-7-6-14(20)10-16(17)21/h2,5-8,10,12-13H,3-4,9,11,22H2,1H3/t12-,13+/m1/s1
InChIKeyVHYPZNYJPOATIY-OLZOCXBDSA-N
XLogP4.38
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone with MolForge

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Related Compounds

[2-(2,4-dichlorophenoxy)-3-pyridinyl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119493762
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone
CID 119639378
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride
CID 119592635
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride
CID 120818027
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride
CID 120659391
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 124682502
[3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119594677
[2-(2,4-dichlorophenoxy)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 46194987
[3-(1-aminoethyl)piperidin-1-yl]-[2-[(2-chlorophenyl)methoxy]phenyl]methanone
CID 119595906
2-(2,4-dichlorophenoxy)pyridine-3-carbonyl chloride
CID 170944074
[3-(1-aminoethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830655
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 112630543

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone?
The IUPAC name of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone (CID 124688800) is [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone?
The canonical SMILES for [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone is C[C@@H](N)[C@H]1CCCN(C(=O)c2cccnc2Oc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone?
The InChIKey is VHYPZNYJPOATIY-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2/c1-12(22)13-4-3-9-24(11-13)19(25)15-5-2-8-23-18(15)26-17-7-6-14(20)10-16(17)21/h2,5-8,10,12-13H,3-4,9,11,22H2,1H3/t12-,13+/m1/s1.
What are the key properties of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone?
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone has a molecular weight of 394.30 g/mol, XLogP of 4.38, 4 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-(2,4-dichlorophenoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 124688800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).