(3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone

C20H30N2O4 — CID 164638183

IUPAC(3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCCC[C@@H]2CN2CCOCC2)cc1OC
InChIInChI=1S/C20H30N2O4/c1-24-18-8-7-16(14-19(18)25-2)20(23)22-9-5-3-4-6-17(22)15-21-10-12-26-13-11-21/h7-8,14,17H,3-6,9-13,15H2,1-2H3/t17-/m1/s1
InChIKeyXRGLCFOYSQVCAL-QGZVFWFLSA-N
MW362.47 g/mol
LogP2.42
Rot. Bonds5

About (3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone

(3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone (PubChem CID 164638183) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone
PubChem CID164638183
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name(3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCCC[C@@H]2CN2CCOCC2)cc1OC
InChIInChI=1S/C20H30N2O4/c1-24-18-8-7-16(14-19(18)25-2)20(23)22-9-5-3-4-6-17(22)15-21-10-12-26-13-11-21/h7-8,14,17H,3-6,9-13,15H2,1-2H3/t17-/m1/s1
InChIKeyXRGLCFOYSQVCAL-QGZVFWFLSA-N
XLogP2.42
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 95348718
(3,4-dimethoxyphenyl)-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 53193381
[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63393532
[2-(morpholin-4-ylmethyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 70717304
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
[(2R)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone
CID 52509372
(3,4-dimethoxyphenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 84581547
(4-methoxy-3-morpholin-4-ylphenyl)-[(2S)-2-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97113189
[2-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-phenylmethoxy-4-pyridinyl)methanone
CID 75463364
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
[2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 10738732
4-[[(2S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-2-yl]methyl]morpholine
CID 97158896

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone (CID 164638183) is (3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone is COc1ccc(C(=O)N2CCCCC[C@@H]2CN2CCOCC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone?
The InChIKey is XRGLCFOYSQVCAL-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-24-18-8-7-16(14-19(18)25-2)20(23)22-9-5-3-4-6-17(22)15-21-10-12-26-13-11-21/h7-8,14,17H,3-6,9-13,15H2,1-2H3/t17-/m1/s1.
What are the key properties of (3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone?
(3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone has a molecular weight of 362.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone is sourced from PubChem (CID 164638183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).