(3-chloro-4-pyridin-4-yloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone

C18H20ClN3O2 — CID 119540458

IUPAC(3-chloro-4-pyridin-4-yloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2ccc(Oc3ccncc3)c(Cl)c2)C1
InChIInChI=1S/C18H20ClN3O2/c1-20-11-13-6-9-22(12-13)18(23)14-2-3-17(16(19)10-14)24-15-4-7-21-8-5-15/h2-5,7-8,10,13,20H,6,9,11-12H2,1H3
InChIKeyMZMSRGGHUFCZDZ-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.21
Rot. Bonds5

About (3-chloro-4-pyridin-4-yloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone

(3-chloro-4-pyridin-4-yloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 119540458) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is (3-chloro-4-pyridin-4-yloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-pyridin-4-yloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID119540458
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name(3-chloro-4-pyridin-4-yloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2ccc(Oc3ccncc3)c(Cl)c2)C1
InChIInChI=1S/C18H20ClN3O2/c1-20-11-13-6-9-22(12-13)18(23)14-2-3-17(16(19)10-14)24-15-4-7-21-8-5-15/h2-5,7-8,10,13,20H,6,9,11-12H2,1H3
InChIKeyMZMSRGGHUFCZDZ-UHFFFAOYSA-N
XLogP3.21
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-pyridin-4-yloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-pyridin-4-yloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 119540458) is (3-chloro-4-pyridin-4-yloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-pyridin-4-yloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-pyridin-4-yloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCN(C(=O)c2ccc(Oc3ccncc3)c(Cl)c2)C1.
What is the InChIKey of (3-chloro-4-pyridin-4-yloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is MZMSRGGHUFCZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-20-11-13-6-9-22(12-13)18(23)14-2-3-17(16(19)10-14)24-15-4-7-21-8-5-15/h2-5,7-8,10,13,20H,6,9,11-12H2,1H3.
What are the key properties of (3-chloro-4-pyridin-4-yloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(3-chloro-4-pyridin-4-yloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 345.83 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-pyridin-4-yloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119540458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).