[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride

C16H25ClN4O — CID 122081611

IUPAC[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
SMILESCC(c1cccnc1)N1CCN(C(=O)[C@@H]2CCCN2)CC1.Cl
InChIInChI=1S/C16H24N4O.ClH/c1-13(14-4-2-6-17-12-14)19-8-10-20(11-9-19)16(21)15-5-3-7-18-15;/h2,4,6,12-13,15,18H,3,5,7-11H2,1H3;1H/t13?,15-;/m0./s1
InChIKeyLEKVKLWGVPEXIE-LDCKTULKSA-N
MW324.86 g/mol
LogP1.46
Rot. Bonds3

About [4-(1-pyridin-3-ylethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride

[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride (PubChem CID 122081611) has the molecular formula C16H25ClN4O and a molecular weight of 324.86 g/mol. Its IUPAC name is [4-(1-pyridin-3-ylethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
PubChem CID122081611
Molecular FormulaC16H25ClN4O
Molecular Weight324.86 g/mol
Exact Mass324.17
IUPAC Name[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
SMILESCC(c1cccnc1)N1CCN(C(=O)[C@@H]2CCCN2)CC1.Cl
InChIInChI=1S/C16H24N4O.ClH/c1-13(14-4-2-6-17-12-14)19-8-10-20(11-9-19)16(21)15-5-3-7-18-15;/h2,4,6,12-13,15,18H,3,5,7-11H2,1H3;1H/t13?,15-;/m0./s1
InChIKeyLEKVKLWGVPEXIE-LDCKTULKSA-N
XLogP1.46
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.86
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]propan-1-one
CID 87038067
(2R)-N-(1-pyridin-3-ylethyl)piperidine-2-carboxamide;hydrochloride
CID 119998811
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone
CID 119903322
[(2R)-piperidin-2-yl]-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 119868171
(1-aminocyclopropyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119903305
1-(1-pyridin-3-ylethyl)piperidine-4-carboxylic acid
CID 4272805
(1-aminocyclohexyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119903354
N-(2-propan-2-ylcyclohexyl)-4-(1-pyridin-3-ylethyl)piperazine-1-carboxamide
CID 86953620
(3-aminophenyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119903343
6-(1-pyridin-3-ylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678299
2-methyl-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119269718
4-[4-(1-pyridin-3-ylethyl)piperazine-1-carbonyl]benzonitrile
CID 56790884

Frequently Asked Questions

What is the IUPAC name of [4-(1-pyridin-3-ylethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride?
The IUPAC name of [4-(1-pyridin-3-ylethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride (CID 122081611) is [4-(1-pyridin-3-ylethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(1-pyridin-3-ylethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride?
The canonical SMILES for [4-(1-pyridin-3-ylethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride is CC(c1cccnc1)N1CCN(C(=O)[C@@H]2CCCN2)CC1.Cl.
What is the InChIKey of [4-(1-pyridin-3-ylethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride?
The InChIKey is LEKVKLWGVPEXIE-LDCKTULKSA-N. The full InChI is InChI=1S/C16H24N4O.ClH/c1-13(14-4-2-6-17-12-14)19-8-10-20(11-9-19)16(21)15-5-3-7-18-15;/h2,4,6,12-13,15,18H,3,5,7-11H2,1H3;1H/t13?,15-;/m0./s1.
What are the key properties of [4-(1-pyridin-3-ylethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride?
[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride has a molecular weight of 324.86 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-pyridin-3-ylethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride is sourced from PubChem (CID 122081611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).