[4-[[(6-butoxy-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone

C23H29Cl2N3O2 — CID 10575529

IUPAC[4-[[(6-butoxy-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone
SMILESCCCCOc1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C23H29Cl2N3O2/c1-2-3-13-30-22-6-4-5-19(27-22)16-26-15-17-9-11-28(12-10-17)23(29)18-7-8-20(24)21(25)14-18/h4-8,14,17,26H,2-3,9-13,15-16H2,1H3
InChIKeySOGWYZDGHVLHEJ-UHFFFAOYSA-N
MW450.41 g/mol
LogP5.21
Rot. Bonds9

About [4-[[(6-butoxy-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone

[4-[[(6-butoxy-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone (PubChem CID 10575529) has the molecular formula C23H29Cl2N3O2 and a molecular weight of 450.41 g/mol. Its IUPAC name is [4-[[(6-butoxy-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[4-[[(6-butoxy-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone
PubChem CID10575529
Molecular FormulaC23H29Cl2N3O2
Molecular Weight450.41 g/mol
Exact Mass449.16
IUPAC Name[4-[[(6-butoxy-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone
SMILESCCCCOc1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C23H29Cl2N3O2/c1-2-3-13-30-22-6-4-5-19(27-22)16-26-15-17-9-11-28(12-10-17)23(29)18-7-8-20(24)21(25)14-18/h4-8,14,17,26H,2-3,9-13,15-16H2,1H3
InChIKeySOGWYZDGHVLHEJ-UHFFFAOYSA-N
XLogP5.21
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(6-butoxy-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone?
The IUPAC name of [4-[[(6-butoxy-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone (CID 10575529) is [4-[[(6-butoxy-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone.
What is the SMILES notation for [4-[[(6-butoxy-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone?
The canonical SMILES for [4-[[(6-butoxy-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone is CCCCOc1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1.
What is the InChIKey of [4-[[(6-butoxy-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone?
The InChIKey is SOGWYZDGHVLHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N3O2/c1-2-3-13-30-22-6-4-5-19(27-22)16-26-15-17-9-11-28(12-10-17)23(29)18-7-8-20(24)21(25)14-18/h4-8,14,17,26H,2-3,9-13,15-16H2,1H3.
What are the key properties of [4-[[(6-butoxy-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone?
[4-[[(6-butoxy-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone has a molecular weight of 450.41 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(6-butoxy-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone is sourced from PubChem (CID 10575529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).