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

C22H32Cl2N4O — CID 119648513

IUPAC[5-[4-(dimethylamino)phenyl]-3-pyridinyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
SMILESCCNCC1CCN(C(=O)c2cncc(-c3ccc(N(C)C)cc3)c2)CC1.Cl.Cl
InChIInChI=1S/C22H30N4O.2ClH/c1-4-23-14-17-9-11-26(12-10-17)22(27)20-13-19(15-24-16-20)18-5-7-21(8-6-18)25(2)3;;/h5-8,13,15-17,23H,4,9-12,14H2,1-3H3;2*1H
InChIKeyUDWDWTXJWJTUJD-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.12
Rot. Bonds6

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

[5-[4-(dimethylamino)phenyl]-3-pyridinyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 119648513) has the molecular formula C22H32Cl2N4O and a molecular weight of 439.43 g/mol. Its IUPAC name is [5-[4-(dimethylamino)phenyl]-3-pyridinyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[5-[4-(dimethylamino)phenyl]-3-pyridinyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
PubChem CID119648513
Molecular FormulaC22H32Cl2N4O
Molecular Weight439.43 g/mol
Exact Mass438.20
IUPAC Name[5-[4-(dimethylamino)phenyl]-3-pyridinyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
SMILESCCNCC1CCN(C(=O)c2cncc(-c3ccc(N(C)C)cc3)c2)CC1.Cl.Cl
InChIInChI=1S/C22H30N4O.2ClH/c1-4-23-14-17-9-11-26(12-10-17)22(27)20-13-19(15-24-16-20)18-5-7-21(8-6-18)25(2)3;;/h5-8,13,15-17,23H,4,9-12,14H2,1-3H3;2*1H
InChIKeyUDWDWTXJWJTUJD-UHFFFAOYSA-N
XLogP4.12
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[4-(dimethylamino)phenyl]-3-pyridinyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119652315
[4-(ethylaminomethyl)piperidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone
CID 119648502
[4-(ethylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 80552437
[4-(cyclopropylmethylamino)piperidin-1-yl]-[5-(4-methoxyphenyl)-3-pyridinyl]methanone;dihydrochloride
CID 119622551
N-[[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]methyl]pyridine-3-carboxamide
CID 108924742
[4-(ethylaminomethyl)piperidin-1-yl]-(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone;hydrochloride
CID 119645414
1-[5-[4-(dimethylamino)phenyl]pyridine-3-carbonyl]piperidine-2-carboxamide
CID 126793563
[4-(methylamino)piperidin-1-yl]-(5-phenyl-3-pyridinyl)methanone
CID 119561943
[2-(1-aminoethyl)piperidin-1-yl]-[5-[4-(dimethylamino)phenyl]-3-pyridinyl]methanone;dihydrochloride
CID 119437836
(3S)-4-[5-[4-(dimethylamino)phenyl]pyridine-3-carbonyl]-3-ethylpiperazin-2-one
CID 97026041
(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119645490
(3,4-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646390

Frequently Asked Questions

What is the IUPAC name of [5-[4-(dimethylamino)phenyl]-3-pyridinyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [5-[4-(dimethylamino)phenyl]-3-pyridinyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride (CID 119648513) is [5-[4-(dimethylamino)phenyl]-3-pyridinyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [5-[4-(dimethylamino)phenyl]-3-pyridinyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [5-[4-(dimethylamino)phenyl]-3-pyridinyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride is CCNCC1CCN(C(=O)c2cncc(-c3ccc(N(C)C)cc3)c2)CC1.Cl.Cl.
What is the InChIKey of [5-[4-(dimethylamino)phenyl]-3-pyridinyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is UDWDWTXJWJTUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.2ClH/c1-4-23-14-17-9-11-26(12-10-17)22(27)20-13-19(15-24-16-20)18-5-7-21(8-6-18)25(2)3;;/h5-8,13,15-17,23H,4,9-12,14H2,1-3H3;2*1H.
What are the key properties of [5-[4-(dimethylamino)phenyl]-3-pyridinyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
[5-[4-(dimethylamino)phenyl]-3-pyridinyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 439.43 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(dimethylamino)phenyl]-3-pyridinyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119648513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).