1-[2-(aminomethyl)piperidin-1-yl]-2-[N-(pyridin-3-ylmethyl)anilino]ethanone;dihydrochloride

C20H28Cl2N4O — CID 119469325

IUPAC1-[2-(aminomethyl)piperidin-1-yl]-2-[N-(pyridin-3-ylmethyl)anilino]ethanone;dihydrochloride
SMILESCl.Cl.NCC1CCCCN1C(=O)CN(Cc1cccnc1)c1ccccc1
InChIInChI=1S/C20H26N4O.2ClH/c21-13-19-10-4-5-12-24(19)20(25)16-23(18-8-2-1-3-9-18)15-17-7-6-11-22-14-17;;/h1-3,6-9,11,14,19H,4-5,10,12-13,15-16,21H2;2*1H
InChIKeyHAYIWEOFPYMSTF-UHFFFAOYSA-N
MW411.38 g/mol
LogP3.27
Rot. Bonds6

About 1-[2-(aminomethyl)piperidin-1-yl]-2-[N-(pyridin-3-ylmethyl)anilino]ethanone;dihydrochloride

1-[2-(aminomethyl)piperidin-1-yl]-2-[N-(pyridin-3-ylmethyl)anilino]ethanone;dihydrochloride (PubChem CID 119469325) has the molecular formula C20H28Cl2N4O and a molecular weight of 411.38 g/mol. Its IUPAC name is 1-[2-(aminomethyl)piperidin-1-yl]-2-[N-(pyridin-3-ylmethyl)anilino]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)piperidin-1-yl]-2-[N-(pyridin-3-ylmethyl)anilino]ethanone;dihydrochloride
PubChem CID119469325
Molecular FormulaC20H28Cl2N4O
Molecular Weight411.38 g/mol
Exact Mass410.16
IUPAC Name1-[2-(aminomethyl)piperidin-1-yl]-2-[N-(pyridin-3-ylmethyl)anilino]ethanone;dihydrochloride
SMILESCl.Cl.NCC1CCCCN1C(=O)CN(Cc1cccnc1)c1ccccc1
InChIInChI=1S/C20H26N4O.2ClH/c21-13-19-10-4-5-12-24(19)20(25)16-23(18-8-2-1-3-9-18)15-17-7-6-11-22-14-17;;/h1-3,6-9,11,14,19H,4-5,10,12-13,15-16,21H2;2*1H
InChIKeyHAYIWEOFPYMSTF-UHFFFAOYSA-N
XLogP3.27
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-methyl-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-3-carboxylic acid
CID 122116407
1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]pyrrolidine-3-carboxylic acid
CID 119354787
1-(3-methylpyrrolidin-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone
CID 86971794
1-(1,4-diazepan-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone
CID 119418185
1-[2-(aminomethyl)piperidin-1-yl]-2-pyridin-3-ylpropan-1-one;dihydrochloride
CID 119466897
N-(1-aminopropan-2-yl)-N-methyl-2-[N-(pyridin-3-ylmethyl)anilino]acetamide;dihydrochloride
CID 119584746
N-[1-(aminomethyl)cyclopentyl]-2-[N-(pyridin-3-ylmethyl)anilino]acetamide;dihydrochloride
CID 119568018
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119468149
1-[3-[2-(aminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119469695
2-[1-(3-pyridin-3-ylpropanoyl)piperidin-2-yl]acetic acid
CID 61009259
1-(2-ethylpiperidin-1-yl)-2-[N-(2-hydroxyethyl)anilino]ethanone
CID 110877170
[2-(aminomethyl)piperidin-1-yl]-(4-phenylcyclohexyl)methanone;hydrochloride
CID 119467930

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-2-[N-(pyridin-3-ylmethyl)anilino]ethanone;dihydrochloride?
The IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-2-[N-(pyridin-3-ylmethyl)anilino]ethanone;dihydrochloride (CID 119469325) is 1-[2-(aminomethyl)piperidin-1-yl]-2-[N-(pyridin-3-ylmethyl)anilino]ethanone;dihydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)piperidin-1-yl]-2-[N-(pyridin-3-ylmethyl)anilino]ethanone;dihydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)piperidin-1-yl]-2-[N-(pyridin-3-ylmethyl)anilino]ethanone;dihydrochloride is Cl.Cl.NCC1CCCCN1C(=O)CN(Cc1cccnc1)c1ccccc1.
What is the InChIKey of 1-[2-(aminomethyl)piperidin-1-yl]-2-[N-(pyridin-3-ylmethyl)anilino]ethanone;dihydrochloride?
The InChIKey is HAYIWEOFPYMSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O.2ClH/c21-13-19-10-4-5-12-24(19)20(25)16-23(18-8-2-1-3-9-18)15-17-7-6-11-22-14-17;;/h1-3,6-9,11,14,19H,4-5,10,12-13,15-16,21H2;2*1H.
What are the key properties of 1-[2-(aminomethyl)piperidin-1-yl]-2-[N-(pyridin-3-ylmethyl)anilino]ethanone;dihydrochloride?
1-[2-(aminomethyl)piperidin-1-yl]-2-[N-(pyridin-3-ylmethyl)anilino]ethanone;dihydrochloride has a molecular weight of 411.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)piperidin-1-yl]-2-[N-(pyridin-3-ylmethyl)anilino]ethanone;dihydrochloride is sourced from PubChem (CID 119469325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).