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[2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone

C21H27N3O3 — CID 109173925

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(CNc2cc(C(=O)N3CCCC(C)C3)ccn2)cc1OC
InChIInChI=1S/C21H27N3O3/c1-15-5-4-10-24(14-15)21(25)17-8-9-22-20(12-17)23-13-16-6-7-18(26-2)19(11-16)27-3/h6-9,11-12,15H,4-5,10,13-14H2,1-3H3,(H,22,23)
InChIKeyZKDRERHRGFAMAP-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.58
Rot. Bonds6

About [2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone

[2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 109173925) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone
PubChem CID109173925
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(CNc2cc(C(=O)N3CCCC(C)C3)ccn2)cc1OC
InChIInChI=1S/C21H27N3O3/c1-15-5-4-10-24(14-15)21(25)17-8-9-22-20(12-17)23-13-16-6-7-18(26-2)19(11-16)27-3/h6-9,11-12,15H,4-5,10,13-14H2,1-3H3,(H,22,23)
InChIKeyZKDRERHRGFAMAP-UHFFFAOYSA-N
XLogP3.58
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone (CID 109173925) is [2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone is COc1ccc(CNc2cc(C(=O)N3CCCC(C)C3)ccn2)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is ZKDRERHRGFAMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-5-4-10-24(14-15)21(25)17-8-9-22-20(12-17)23-13-16-6-7-18(26-2)19(11-16)27-3/h6-9,11-12,15H,4-5,10,13-14H2,1-3H3,(H,22,23).
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
[2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 369.47 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 109173925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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