(4R)-4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol

C17H27NO4 — CID 95707159

IUPAC(4R)-4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol
SMILESCOc1ccccc1OCCCN1CCC[C@](O)(CO)CC1
InChIInChI=1S/C17H27NO4/c1-21-15-6-2-3-7-16(15)22-13-5-11-18-10-4-8-17(20,14-19)9-12-18/h2-3,6-7,19-20H,4-5,8-14H2,1H3/t17-/m1/s1
InChIKeyYZRMMQDGNVBQJT-QGZVFWFLSA-N
MW309.41 g/mol
LogP1.67
Rot. Bonds7

About (4R)-4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol

(4R)-4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol (PubChem CID 95707159) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is (4R)-4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol.

Molecular Properties

Compound Name(4R)-4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol
PubChem CID95707159
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name(4R)-4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol
SMILESCOc1ccccc1OCCCN1CCC[C@](O)(CO)CC1
InChIInChI=1S/C17H27NO4/c1-21-15-6-2-3-7-16(15)22-13-5-11-18-10-4-8-17(20,14-19)9-12-18/h2-3,6-7,19-20H,4-5,8-14H2,1H3/t17-/m1/s1
InChIKeyYZRMMQDGNVBQJT-QGZVFWFLSA-N
XLogP1.67
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
(5R)-9-[3-(2-methoxyphenoxy)propyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95729019
1-ethyl-4-[(2-methoxyphenyl)methyl]azepan-4-ol
CID 65077660
4-(phenoxymethyl)-1-(3-phenylpropyl)azepan-4-ol
CID 155990791
(3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidin-3-ol
CID 95891655
(1R)-1-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanol
CID 63364786
3-(hydroxymethyl)-1-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]piperidin-3-ol
CID 70739274
1-[3-(2-fluoro-6-methoxyphenoxy)propyl]pyrrolidine
CID 135155342
4-methyl-1-[3-[2-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol
CID 121418449
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
[(3aR,7aR)-2-[3-(2-methoxyphenoxy)propyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137343561
7-bicyclo[4.1.0]heptanyl-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]methanone;hydrochloride
CID 171667448

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol?
The IUPAC name of (4R)-4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol (CID 95707159) is (4R)-4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol.
What is the SMILES notation for (4R)-4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol?
The canonical SMILES for (4R)-4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol is COc1ccccc1OCCCN1CCC[C@](O)(CO)CC1.
What is the InChIKey of (4R)-4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol?
The InChIKey is YZRMMQDGNVBQJT-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H27NO4/c1-21-15-6-2-3-7-16(15)22-13-5-11-18-10-4-8-17(20,14-19)9-12-18/h2-3,6-7,19-20H,4-5,8-14H2,1H3/t17-/m1/s1.
What are the key properties of (4R)-4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol?
(4R)-4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol has a molecular weight of 309.41 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol is sourced from PubChem (CID 95707159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).