(2S)-1-(azepan-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol

C18H29NO4 — CID 42588345

IUPAC(2S)-1-(azepan-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol
SMILESCOc1ccc(OC)c(COC[C@@H](O)CN2CCCCCC2)c1
InChIInChI=1S/C18H29NO4/c1-21-17-7-8-18(22-2)15(11-17)13-23-14-16(20)12-19-9-5-3-4-6-10-19/h7-8,11,16,20H,3-6,9-10,12-14H2,1-2H3/t16-/m0/s1
InChIKeyPSRCCGUNGRKLBO-INIZCTEOSA-N
MW323.43 g/mol
LogP2.46
Rot. Bonds8

About (2S)-1-(azepan-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol

(2S)-1-(azepan-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol (PubChem CID 42588345) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol
PubChem CID42588345
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name(2S)-1-(azepan-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol
SMILESCOc1ccc(OC)c(COC[C@@H](O)CN2CCCCCC2)c1
InChIInChI=1S/C18H29NO4/c1-21-17-7-8-18(22-2)15(11-17)13-23-14-16(20)12-19-9-5-3-4-6-10-19/h7-8,11,16,20H,3-6,9-10,12-14H2,1-2H3/t16-/m0/s1
InChIKeyPSRCCGUNGRKLBO-INIZCTEOSA-N
XLogP2.46
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol
CID 42588358
(2R)-1-[(2,5-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 98446984
(2R)-1-[(2,5-dimethoxyphenyl)methoxy]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 42588329
(2R)-1-(4-benzylpiperidin-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol
CID 42588343
1-[(2R)-3-[(2,5-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-ol
CID 42564066
1-(4-ethyl-1,4-diazepan-1-yl)-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 111102960
1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45248101
1-(3-methoxyphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2892284
1-(2,4-dimethoxyanilino)-3-pyrrolidin-1-ylpropan-2-ol
CID 60898032
(3R)-1-[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]piperidin-3-ol
CID 100848872
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol
CID 2769742
1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol
CID 134033696

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol?
The IUPAC name of (2S)-1-(azepan-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol (CID 42588345) is (2S)-1-(azepan-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(azepan-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol is COc1ccc(OC)c(COC[C@@H](O)CN2CCCCCC2)c1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol?
The InChIKey is PSRCCGUNGRKLBO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29NO4/c1-21-17-7-8-18(22-2)15(11-17)13-23-14-16(20)12-19-9-5-3-4-6-10-19/h7-8,11,16,20H,3-6,9-10,12-14H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol?
(2S)-1-(azepan-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol has a molecular weight of 323.43 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol is sourced from PubChem (CID 42588345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).