(3S)-4-methyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine

C23H30N2O2 — CID 166631720

IUPAC(3S)-4-methyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCN1c2ccccc2OC[C@@H]1Cc1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C23H30N2O2/c1-24-20(18-27-23-8-4-3-7-22(23)24)17-19-9-11-21(12-10-19)26-16-15-25-13-5-2-6-14-25/h3-4,7-12,20H,2,5-6,13-18H2,1H3/t20-/m0/s1
InChIKeyRNUQYZJYLSHBHC-FQEVSTJZSA-N
MW366.50 g/mol
LogP3.99
Rot. Bonds6

About (3S)-4-methyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine

(3S)-4-methyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 166631720) has the molecular formula C23H30N2O2 and a molecular weight of 366.50 g/mol. Its IUPAC name is (3S)-4-methyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name(3S)-4-methyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID166631720
Molecular FormulaC23H30N2O2
Molecular Weight366.50 g/mol
Exact Mass366.23
IUPAC Name(3S)-4-methyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCN1c2ccccc2OC[C@@H]1Cc1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C23H30N2O2/c1-24-20(18-27-23-8-4-3-7-22(23)24)17-19-9-11-21(12-10-19)26-16-15-25-13-5-2-6-14-25/h3-4,7-12,20H,2,5-6,13-18H2,1H3/t20-/m0/s1
InChIKeyRNUQYZJYLSHBHC-FQEVSTJZSA-N
XLogP3.99
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
CID 166625732
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
[4-[2-(azepan-1-yl)ethoxy]phenyl]methanol;hydrochloride
CID 78358370
ethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 90800401
[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 10751471
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619
2-[2-hydroxyethyl-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]amino]ethanol
CID 10990902
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
CID 70526687
N-ethyl-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 46890555
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(pyrrolidin-1-ylmethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 72725424

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of (3S)-4-methyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine (CID 166631720) is (3S)-4-methyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for (3S)-4-methyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for (3S)-4-methyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine is CN1c2ccccc2OC[C@@H]1Cc1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of (3S)-4-methyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is RNUQYZJYLSHBHC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-24-20(18-27-23-8-4-3-7-22(23)24)17-19-9-11-21(12-10-19)26-16-15-25-13-5-2-6-14-25/h3-4,7-12,20H,2,5-6,13-18H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-4-methyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
(3S)-4-methyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 366.50 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 166631720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).