[4-(2-aminoethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride

C20H27Cl2N3O — CID 154909016

IUPAC[4-(2-aminoethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NCCc1ccc(C(=O)N2CCC(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C20H25N3O.2ClH/c21-10-7-16-3-5-19(6-4-16)20(24)23-12-8-17(9-13-23)14-18-2-1-11-22-15-18;;/h1-6,11,15,17H,7-10,12-14,21H2;2*1H
InChIKeyRPFCHPOOFBTTJE-UHFFFAOYSA-N
MW396.36 g/mol
LogP3.52
Rot. Bonds5

About [4-(2-aminoethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride

[4-(2-aminoethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 154909016) has the molecular formula C20H27Cl2N3O and a molecular weight of 396.36 g/mol. Its IUPAC name is [4-(2-aminoethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(2-aminoethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
PubChem CID154909016
Molecular FormulaC20H27Cl2N3O
Molecular Weight396.36 g/mol
Exact Mass395.15
IUPAC Name[4-(2-aminoethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NCCc1ccc(C(=O)N2CCC(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C20H25N3O.2ClH/c21-10-7-16-3-5-19(6-4-16)20(24)23-12-8-17(9-13-23)14-18-2-1-11-22-15-18;;/h1-6,11,15,17H,7-10,12-14,21H2;2*1H
InChIKeyRPFCHPOOFBTTJE-UHFFFAOYSA-N
XLogP3.52
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 154911472
(4-benzylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 669081
(3-methoxy-4-methylphenyl)-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 136519929
[4-(pyridin-3-ylmethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 136519932
[4-(4-methoxyphenoxy)phenyl]-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 166623335
pyridin-4-yl-[3-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 110096200
(3-hydroxy-3-methylcyclobutyl)-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 170372559
[(2S)-oxolan-2-yl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 136580768
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70736736
2-hydroxy-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
CID 110269394
(4-aminophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone;hydrochloride
CID 119698759

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [4-(2-aminoethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride (CID 154909016) is [4-(2-aminoethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [4-(2-aminoethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [4-(2-aminoethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride is Cl.Cl.NCCc1ccc(C(=O)N2CCC(Cc3cccnc3)CC2)cc1.
What is the InChIKey of [4-(2-aminoethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is RPFCHPOOFBTTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.2ClH/c21-10-7-16-3-5-19(6-4-16)20(24)23-12-8-17(9-13-23)14-18-2-1-11-22-15-18;;/h1-6,11,15,17H,7-10,12-14,21H2;2*1H.
What are the key properties of [4-(2-aminoethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride?
[4-(2-aminoethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 396.36 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 154909016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).