[3-(dimethylamino)phenyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone

C22H28N2O2 — CID 73168601

IUPAC[3-(dimethylamino)phenyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc(C2CCCCN(C(=O)c3cccc(N(C)C)c3)C2)cc1
InChIInChI=1S/C22H28N2O2/c1-23(2)20-9-6-8-18(15-20)22(25)24-14-5-4-7-19(16-24)17-10-12-21(26-3)13-11-17/h6,8-13,15,19H,4-5,7,14,16H2,1-3H3
InChIKeyNOOZWZIFTVUVIU-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.17
Rot. Bonds4

About [3-(dimethylamino)phenyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone

[3-(dimethylamino)phenyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone (PubChem CID 73168601) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone
PubChem CID73168601
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name[3-(dimethylamino)phenyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc(C2CCCCN(C(=O)c3cccc(N(C)C)c3)C2)cc1
InChIInChI=1S/C22H28N2O2/c1-23(2)20-9-6-8-18(15-20)22(25)24-14-5-4-7-19(16-24)17-10-12-21(26-3)13-11-17/h6,8-13,15,19H,4-5,7,14,16H2,1-3H3
InChIKeyNOOZWZIFTVUVIU-UHFFFAOYSA-N
XLogP4.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-methoxyphenyl)azepan-1-yl]-naphthalen-2-ylmethanone
CID 121146989
[3-(dimethylamino)phenyl]-[2-(4-methoxyphenyl)thiomorpholin-4-yl]methanone
CID 110673004
[3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone
CID 121146944
[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 156606417
(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543
(4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883377
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
methyl 1-[3-(dimethylamino)benzoyl]pyrrolidine-3-carboxylate
CID 47340246
(3-bromopiperidin-1-yl)-[3-(dimethylamino)phenyl]methanone
CID 80660078
[3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146942
cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883367

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone?
The IUPAC name of [3-(dimethylamino)phenyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone (CID 73168601) is [3-(dimethylamino)phenyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone.
What is the SMILES notation for [3-(dimethylamino)phenyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone?
The canonical SMILES for [3-(dimethylamino)phenyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone is COc1ccc(C2CCCCN(C(=O)c3cccc(N(C)C)c3)C2)cc1.
What is the InChIKey of [3-(dimethylamino)phenyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone?
The InChIKey is NOOZWZIFTVUVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-23(2)20-9-6-8-18(15-20)22(25)24-14-5-4-7-19(16-24)17-10-12-21(26-3)13-11-17/h6,8-13,15,19H,4-5,7,14,16H2,1-3H3.
What are the key properties of [3-(dimethylamino)phenyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone?
[3-(dimethylamino)phenyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone has a molecular weight of 352.48 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone is sourced from PubChem (CID 73168601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).