[2-(1-aminoethyl)piperidin-1-yl]-[5-[4-(dimethylamino)phenyl]-3-pyridinyl]methanone;dihydrochloride

C21H30Cl2N4O — CID 119437836

IUPAC[2-(1-aminoethyl)piperidin-1-yl]-[5-[4-(dimethylamino)phenyl]-3-pyridinyl]methanone;dihydrochloride
SMILESCC(N)C1CCCCN1C(=O)c1cncc(-c2ccc(N(C)C)cc2)c1.Cl.Cl
InChIInChI=1S/C21H28N4O.2ClH/c1-15(22)20-6-4-5-11-25(20)21(26)18-12-17(13-23-14-18)16-7-9-19(10-8-16)24(2)3;;/h7-10,12-15,20H,4-6,11,22H2,1-3H3;2*1H
InChIKeyOFNJFNXFVJIEAQ-UHFFFAOYSA-N
MW425.40 g/mol
LogP4.00
Rot. Bonds4

About [2-(1-aminoethyl)piperidin-1-yl]-[5-[4-(dimethylamino)phenyl]-3-pyridinyl]methanone;dihydrochloride

[2-(1-aminoethyl)piperidin-1-yl]-[5-[4-(dimethylamino)phenyl]-3-pyridinyl]methanone;dihydrochloride (PubChem CID 119437836) has the molecular formula C21H30Cl2N4O and a molecular weight of 425.40 g/mol. Its IUPAC name is [2-(1-aminoethyl)piperidin-1-yl]-[5-[4-(dimethylamino)phenyl]-3-pyridinyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(1-aminoethyl)piperidin-1-yl]-[5-[4-(dimethylamino)phenyl]-3-pyridinyl]methanone;dihydrochloride
PubChem CID119437836
Molecular FormulaC21H30Cl2N4O
Molecular Weight425.40 g/mol
Exact Mass424.18
IUPAC Name[2-(1-aminoethyl)piperidin-1-yl]-[5-[4-(dimethylamino)phenyl]-3-pyridinyl]methanone;dihydrochloride
SMILESCC(N)C1CCCCN1C(=O)c1cncc(-c2ccc(N(C)C)cc2)c1.Cl.Cl
InChIInChI=1S/C21H28N4O.2ClH/c1-15(22)20-6-4-5-11-25(20)21(26)18-12-17(13-23-14-18)16-7-9-19(10-8-16)24(2)3;;/h7-10,12-15,20H,4-6,11,22H2,1-3H3;2*1H
InChIKeyOFNJFNXFVJIEAQ-UHFFFAOYSA-N
XLogP4.00
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1-aminoethyl)piperidin-1-yl]-(5-phenyl-3-pyridinyl)methanone;dihydrochloride
CID 119436132
1-[5-[4-(dimethylamino)phenyl]pyridine-3-carbonyl]piperidine-2-carboxamide
CID 126793563
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 124513794
[(2R)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95038925
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95038922
[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone
CID 124569378
[5-[4-(dimethylamino)phenyl]-3-pyridinyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119652315
[2-(1-aminoethyl)piperidin-1-yl]-[6-(N-methylanilino)-3-pyridinyl]methanone
CID 119437588
[5-(4-methylphenyl)-3-pyridinyl]-(2-methylpyrrolidin-1-yl)methanone
CID 10446398
[2-(1-aminoethyl)piperidin-1-yl]-(6-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 119435141
[4-(dimethylamino)phenyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 110744503
[2-(1-aminoethyl)piperidin-1-yl]-quinolin-6-ylmethanone;dihydrochloride
CID 119437061

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[5-[4-(dimethylamino)phenyl]-3-pyridinyl]methanone;dihydrochloride?
The IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[5-[4-(dimethylamino)phenyl]-3-pyridinyl]methanone;dihydrochloride (CID 119437836) is [2-(1-aminoethyl)piperidin-1-yl]-[5-[4-(dimethylamino)phenyl]-3-pyridinyl]methanone;dihydrochloride.
What is the SMILES notation for [2-(1-aminoethyl)piperidin-1-yl]-[5-[4-(dimethylamino)phenyl]-3-pyridinyl]methanone;dihydrochloride?
The canonical SMILES for [2-(1-aminoethyl)piperidin-1-yl]-[5-[4-(dimethylamino)phenyl]-3-pyridinyl]methanone;dihydrochloride is CC(N)C1CCCCN1C(=O)c1cncc(-c2ccc(N(C)C)cc2)c1.Cl.Cl.
What is the InChIKey of [2-(1-aminoethyl)piperidin-1-yl]-[5-[4-(dimethylamino)phenyl]-3-pyridinyl]methanone;dihydrochloride?
The InChIKey is OFNJFNXFVJIEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.2ClH/c1-15(22)20-6-4-5-11-25(20)21(26)18-12-17(13-23-14-18)16-7-9-19(10-8-16)24(2)3;;/h7-10,12-15,20H,4-6,11,22H2,1-3H3;2*1H.
What are the key properties of [2-(1-aminoethyl)piperidin-1-yl]-[5-[4-(dimethylamino)phenyl]-3-pyridinyl]methanone;dihydrochloride?
[2-(1-aminoethyl)piperidin-1-yl]-[5-[4-(dimethylamino)phenyl]-3-pyridinyl]methanone;dihydrochloride has a molecular weight of 425.40 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)piperidin-1-yl]-[5-[4-(dimethylamino)phenyl]-3-pyridinyl]methanone;dihydrochloride is sourced from PubChem (CID 119437836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).