(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone

C22H27NO4 — CID 55440342

IUPAC(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc(C2CCCCCN2C(=O)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C22H27NO4/c1-25-17-10-8-16(9-11-17)20-7-5-4-6-14-23(20)22(24)19-13-12-18(26-2)15-21(19)27-3/h8-13,15,20H,4-7,14H2,1-3H3
InChIKeyBHAARIRRPPZKOA-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.47
Rot. Bonds5

About (2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone

(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone (PubChem CID 55440342) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
PubChem CID55440342
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc(C2CCCCCN2C(=O)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C22H27NO4/c1-25-17-10-8-16(9-11-17)20-7-5-4-6-14-23(20)22(24)19-13-12-18(26-2)15-21(19)27-3/h8-13,15,20H,4-7,14H2,1-3H3
InChIKeyBHAARIRRPPZKOA-UHFFFAOYSA-N
XLogP4.47
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 80659839
[2-(aminomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone;hydrochloride
CID 119467572
2-(4-methoxyphenyl)piperidine-1-carboxamide
CID 69349219
[4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31796792
furan-3-yl-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 51267049
[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 25433626
(2,4-dimethoxyphenyl)-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 7416925
(4-chloro-2-methoxyphenyl)-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methanone
CID 131921576
(2,4-dimethoxyphenyl)-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 42760662
(2-methoxyphenyl)-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 78834014
(3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31797521
(1S,11R)-2-(2,4-dimethoxybenzoyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199365

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone (CID 55440342) is (2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone is COc1ccc(C2CCCCCN2C(=O)c2ccc(OC)cc2OC)cc1.
What is the InChIKey of (2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone?
The InChIKey is BHAARIRRPPZKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-25-17-10-8-16(9-11-17)20-7-5-4-6-14-23(20)22(24)19-13-12-18(26-2)15-21(19)27-3/h8-13,15,20H,4-7,14H2,1-3H3.
What are the key properties of (2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone?
(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone has a molecular weight of 369.46 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone is sourced from PubChem (CID 55440342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).