(4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol

C18H30N2O3 — CID 95730390

IUPAC(4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
SMILESCOc1cccc(CN2CCC[C@](O)(CN(C)C)CC2)c1OC
InChIInChI=1S/C18H30N2O3/c1-19(2)14-18(21)9-6-11-20(12-10-18)13-15-7-5-8-16(22-3)17(15)23-4/h5,7-8,21H,6,9-14H2,1-4H3/t18-/m1/s1
InChIKeyILDIXOJFIITVPV-GOSISDBHSA-N
MW322.45 g/mol
LogP1.98
Rot. Bonds6

About (4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol

(4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol (PubChem CID 95730390) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is (4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol.

Molecular Properties

Compound Name(4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
PubChem CID95730390
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name(4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
SMILESCOc1cccc(CN2CCC[C@](O)(CN(C)C)CC2)c1OC
InChIInChI=1S/C18H30N2O3/c1-19(2)14-18(21)9-6-11-20(12-10-18)13-15-7-5-8-16(22-3)17(15)23-4/h5,7-8,21H,6,9-14H2,1-4H3/t18-/m1/s1
InChIKeyILDIXOJFIITVPV-GOSISDBHSA-N
XLogP1.98
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
CID 95711954
4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
CID 56909684
(3R)-3-[(dimethylamino)methyl]-1-(quinolin-5-ylmethyl)piperidin-3-ol
CID 95897724
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
CID 2223715
1-ethyl-4-[(2-methoxyphenyl)methyl]azepan-4-ol
CID 65077660
(5R)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
CID 95729851
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 770198
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine
CID 1126217
1'-[(2,3-dimethoxyphenyl)methyl]spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine]
CID 164694099
3-(hydroxymethyl)-1-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]piperidin-3-ol
CID 70739274
2-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]benzoic acid
CID 77081860
(3S)-8-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95724819

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol?
The IUPAC name of (4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol (CID 95730390) is (4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol.
What is the SMILES notation for (4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol?
The canonical SMILES for (4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol is COc1cccc(CN2CCC[C@](O)(CN(C)C)CC2)c1OC.
What is the InChIKey of (4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol?
The InChIKey is ILDIXOJFIITVPV-GOSISDBHSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-19(2)14-18(21)9-6-11-20(12-10-18)13-15-7-5-8-16(22-3)17(15)23-4/h5,7-8,21H,6,9-14H2,1-4H3/t18-/m1/s1.
What are the key properties of (4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol?
(4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol has a molecular weight of 322.45 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol is sourced from PubChem (CID 95730390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).