[1-(5-amino-3-chloro-1,2,3,6-tetrahydropyridin-4-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C16H28ClN5O — CID 163483397

IUPAC[1-(5-amino-3-chloro-1,2,3,6-tetrahydropyridin-4-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CCN(C3=C(N)CNCC3Cl)CC2)CC1
InChIInChI=1S/C16H28ClN5O/c1-20-6-8-22(9-7-20)16(23)12-2-4-21(5-3-12)15-13(17)10-19-11-14(15)18/h12-13,19H,2-11,18H2,1H3
InChIKeyCGMKUOXJZDKUGT-UHFFFAOYSA-N
MW341.89 g/mol
LogP-0.15
Rot. Bonds2

About [1-(5-amino-3-chloro-1,2,3,6-tetrahydropyridin-4-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[1-(5-amino-3-chloro-1,2,3,6-tetrahydropyridin-4-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 163483397) has the molecular formula C16H28ClN5O and a molecular weight of 341.89 g/mol. Its IUPAC name is [1-(5-amino-3-chloro-1,2,3,6-tetrahydropyridin-4-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(5-amino-3-chloro-1,2,3,6-tetrahydropyridin-4-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID163483397
Molecular FormulaC16H28ClN5O
Molecular Weight341.89 g/mol
Exact Mass341.20
IUPAC Name[1-(5-amino-3-chloro-1,2,3,6-tetrahydropyridin-4-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CCN(C3=C(N)CNCC3Cl)CC2)CC1
InChIInChI=1S/C16H28ClN5O/c1-20-6-8-22(9-7-20)16(23)12-2-4-21(5-3-12)15-13(17)10-19-11-14(15)18/h12-13,19H,2-11,18H2,1H3
InChIKeyCGMKUOXJZDKUGT-UHFFFAOYSA-N
XLogP-0.15
TPSA64.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.89
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(5-amino-3-chloro-1,2,3,6-tetrahydropyridin-4-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(5-amino-3-chloro-1,2,3,6-tetrahydropyridin-4-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 163483397) is [1-(5-amino-3-chloro-1,2,3,6-tetrahydropyridin-4-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(5-amino-3-chloro-1,2,3,6-tetrahydropyridin-4-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(5-amino-3-chloro-1,2,3,6-tetrahydropyridin-4-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2CCN(C3=C(N)CNCC3Cl)CC2)CC1.
What is the InChIKey of [1-(5-amino-3-chloro-1,2,3,6-tetrahydropyridin-4-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is CGMKUOXJZDKUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN5O/c1-20-6-8-22(9-7-20)16(23)12-2-4-21(5-3-12)15-13(17)10-19-11-14(15)18/h12-13,19H,2-11,18H2,1H3.
What are the key properties of [1-(5-amino-3-chloro-1,2,3,6-tetrahydropyridin-4-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[1-(5-amino-3-chloro-1,2,3,6-tetrahydropyridin-4-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 341.89 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-amino-3-chloro-1,2,3,6-tetrahydropyridin-4-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 163483397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).