[(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

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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).