[3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone;dihydrochloride

C20H28Cl2N4O2 — CID 119594620

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone;dihydrochloride
SMILESCOc1ccccc1Nc1ncccc1C(=O)N1CCCC(C(C)N)C1.Cl.Cl
InChIInChI=1S/C20H26N4O2.2ClH/c1-14(21)15-7-6-12-24(13-15)20(25)16-8-5-11-22-19(16)23-17-9-3-4-10-18(17)26-2;;/h3-5,8-11,14-15H,6-7,12-13,21H2,1-2H3,(H,22,23);2*1H
InChIKeyJOUXKAFOJPEGPS-UHFFFAOYSA-N
MW427.38 g/mol
LogP3.88
Rot. Bonds5

About [3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone;dihydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone;dihydrochloride (PubChem CID 119594620) has the molecular formula C20H28Cl2N4O2 and a molecular weight of 427.38 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone;dihydrochloride
PubChem CID119594620
Molecular FormulaC20H28Cl2N4O2
Molecular Weight427.38 g/mol
Exact Mass426.16
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone;dihydrochloride
SMILESCOc1ccccc1Nc1ncccc1C(=O)N1CCCC(C(C)N)C1.Cl.Cl
InChIInChI=1S/C20H26N4O2.2ClH/c1-14(21)15-7-6-12-24(13-15)20(25)16-8-5-11-22-19(16)23-17-9-3-4-10-18(17)26-2;;/h3-5,8-11,14-15H,6-7,12-13,21H2,1-2H3,(H,22,23);2*1H
InChIKeyJOUXKAFOJPEGPS-UHFFFAOYSA-N
XLogP3.88
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 124682502
[3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyethoxy)phenyl]methanone;hydrochloride
CID 119596410
[4-(1-aminoethyl)piperidin-1-yl]-[2-(2-fluoroanilino)-3-pyridinyl]methanone
CID 119516715
[2-(2-fluoroanilino)-3-pyridinyl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119487525
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 124688335
(4-benzylpiperazin-1-yl)-[2-(2-methoxyanilino)-3-pyridinyl]methanone
CID 29264109
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(2-methoxyanilino)-3-pyridinyl]methanone
CID 38209532
[2-(2-ethoxyanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 1441003
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone
CID 134008379
N-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]benzamide
CID 119595079
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone
CID 124688800
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-phenylmethanone;hydrochloride
CID 119592633

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone;dihydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone;dihydrochloride (CID 119594620) is [3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone;dihydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone;dihydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone;dihydrochloride is COc1ccccc1Nc1ncccc1C(=O)N1CCCC(C(C)N)C1.Cl.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone;dihydrochloride?
The InChIKey is JOUXKAFOJPEGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.2ClH/c1-14(21)15-7-6-12-24(13-15)20(25)16-8-5-11-22-19(16)23-17-9-3-4-10-18(17)26-2;;/h3-5,8-11,14-15H,6-7,12-13,21H2,1-2H3,(H,22,23);2*1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone;dihydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone;dihydrochloride has a molecular weight of 427.38 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone;dihydrochloride is sourced from PubChem (CID 119594620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).