[4-[ethyl(propyl)amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride

C18H31Cl2N3O — CID 119487943

IUPAC[4-[ethyl(propyl)amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride
SMILESCCCN(CC)c1ccc(C(=O)N2CCCC(NC)C2)cc1.Cl.Cl
InChIInChI=1S/C18H29N3O.2ClH/c1-4-12-20(5-2)17-10-8-15(9-11-17)18(22)21-13-6-7-16(14-21)19-3;;/h8-11,16,19H,4-7,12-14H2,1-3H3;2*1H
InChIKeyOWVFIPOWGUIHNU-UHFFFAOYSA-N
MW376.37 g/mol
LogP3.59
Rot. Bonds6

About [4-[ethyl(propyl)amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride

[4-[ethyl(propyl)amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 119487943) has the molecular formula C18H31Cl2N3O and a molecular weight of 376.37 g/mol. Its IUPAC name is [4-[ethyl(propyl)amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-[ethyl(propyl)amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride
PubChem CID119487943
Molecular FormulaC18H31Cl2N3O
Molecular Weight376.37 g/mol
Exact Mass375.18
IUPAC Name[4-[ethyl(propyl)amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride
SMILESCCCN(CC)c1ccc(C(=O)N2CCCC(NC)C2)cc1.Cl.Cl
InChIInChI=1S/C18H29N3O.2ClH/c1-4-12-20(5-2)17-10-8-15(9-11-17)18(22)21-13-6-7-16(14-21)19-3;;/h8-11,16,19H,4-7,12-14H2,1-3H3;2*1H
InChIKeyOWVFIPOWGUIHNU-UHFFFAOYSA-N
XLogP3.59
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[4-[ethyl(propyl)amino]phenyl]methanone;dihydrochloride
CID 119409534
[4-(diethylamino)phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224194
(4-fluorophenyl)-[(3S)-3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 172646152
[4-(aminomethyl)phenyl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 171357957
(4-fluorophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535610
[3-(methylamino)piperidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119492407
N-[4-[3-(methylamino)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide;hydrochloride
CID 119493216
(2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116337
(3,4-diethoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488249
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[ethyl(propyl)amino]phenyl]methanone
CID 120656272
[4-(methylamino)piperidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride
CID 119564141
[(3R)-3-(methylamino)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 124575021

Frequently Asked Questions

What is the IUPAC name of [4-[ethyl(propyl)amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [4-[ethyl(propyl)amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride (CID 119487943) is [4-[ethyl(propyl)amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [4-[ethyl(propyl)amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [4-[ethyl(propyl)amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride is CCCN(CC)c1ccc(C(=O)N2CCCC(NC)C2)cc1.Cl.Cl.
What is the InChIKey of [4-[ethyl(propyl)amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is OWVFIPOWGUIHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.2ClH/c1-4-12-20(5-2)17-10-8-15(9-11-17)18(22)21-13-6-7-16(14-21)19-3;;/h8-11,16,19H,4-7,12-14H2,1-3H3;2*1H.
What are the key properties of [4-[ethyl(propyl)amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride?
[4-[ethyl(propyl)amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 376.37 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl(propyl)amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119487943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).