1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propan-1-one

C21H26ClN3O2 — CID 118734517

IUPAC1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propan-1-one
SMILESCOc1cc(N)c(Cl)cc1C(=O)CCC1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C21H26ClN3O2/c1-27-21-12-19(23)18(22)11-17(21)20(26)5-4-15-6-9-25(10-7-15)14-16-3-2-8-24-13-16/h2-3,8,11-13,15H,4-7,9-10,14,23H2,1H3
InChIKeyITDACBKZDRJEOQ-UHFFFAOYSA-N
MW387.91 g/mol
LogP4.20
Rot. Bonds7

About 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propan-1-one

1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propan-1-one (PubChem CID 118734517) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propan-1-one
PubChem CID118734517
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propan-1-one
SMILESCOc1cc(N)c(Cl)cc1C(=O)CCC1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C21H26ClN3O2/c1-27-21-12-19(23)18(22)11-17(21)20(26)5-4-15-6-9-25(10-7-15)14-16-3-2-8-24-13-16/h2-3,8,11-13,15H,4-7,9-10,14,23H2,1H3
InChIKeyITDACBKZDRJEOQ-UHFFFAOYSA-N
XLogP4.20
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propan-1-one?
The IUPAC name of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propan-1-one (CID 118734517) is 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propan-1-one.
What is the SMILES notation for 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propan-1-one?
The canonical SMILES for 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propan-1-one is COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propan-1-one?
The InChIKey is ITDACBKZDRJEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-27-21-12-19(23)18(22)11-17(21)20(26)5-4-15-6-9-25(10-7-15)14-16-3-2-8-24-13-16/h2-3,8,11-13,15H,4-7,9-10,14,23H2,1H3.
What are the key properties of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propan-1-one?
1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propan-1-one has a molecular weight of 387.91 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propan-1-one is sourced from PubChem (CID 118734517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).