(4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol

C16H23NO2 — CID 129487837

IUPAC(4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol
SMILESCOc1ccccc1/C=C/CN1CCC[C@H](O)CC1
InChIInChI=1S/C16H23NO2/c1-19-16-9-3-2-6-14(16)7-4-11-17-12-5-8-15(18)10-13-17/h2-4,6-7,9,15,18H,5,8,10-13H2,1H3/b7-4+/t15-/m0/s1
InChIKeyRGZFMWSJDRSKSC-SZTZYQKNSA-N
MW261.37 g/mol
LogP2.56
Rot. Bonds4

About (4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol

(4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol (PubChem CID 129487837) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol.

Molecular Properties

Compound Name(4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol
PubChem CID129487837
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol
SMILESCOc1ccccc1/C=C/CN1CCC[C@H](O)CC1
InChIInChI=1S/C16H23NO2/c1-19-16-9-3-2-6-14(16)7-4-11-17-12-5-8-15(18)10-13-17/h2-4,6-7,9,15,18H,5,8,10-13H2,1H3/b7-4+/t15-/m0/s1
InChIKeyRGZFMWSJDRSKSC-SZTZYQKNSA-N
XLogP2.56
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol
CID 157011117
(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidine-3-carboxamide
CID 30981483
1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781433
4-(2-methoxyphenyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol
CID 46966006
(3aR,5R,6R,7aS)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172672073
[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-2-yl]methanol
CID 6293793
(2R)-1-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azetidin-3-yl]-2-methylpiperidine
CID 95707927
N-cyclopropyl-4-methoxy-3-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxybenzamide
CID 24817407
9-[3-(2-methoxyphenyl)prop-2-enyl]-1,4-dioxa-9-azaspiro[4.5]decane
CID 127265694
1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
CID 56918448
[4-methoxy-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 26329530
4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-methylpiperazine-2-carboxylic acid
CID 56704200

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol?
The IUPAC name of (4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol (CID 129487837) is (4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol.
What is the SMILES notation for (4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol?
The canonical SMILES for (4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol is COc1ccccc1/C=C/CN1CCC[C@H](O)CC1.
What is the InChIKey of (4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol?
The InChIKey is RGZFMWSJDRSKSC-SZTZYQKNSA-N. The full InChI is InChI=1S/C16H23NO2/c1-19-16-9-3-2-6-14(16)7-4-11-17-12-5-8-15(18)10-13-17/h2-4,6-7,9,15,18H,5,8,10-13H2,1H3/b7-4+/t15-/m0/s1.
What are the key properties of (4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol?
(4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol has a molecular weight of 261.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol is sourced from PubChem (CID 129487837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).