N,N-diethyl-2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethanamine

C29H36N2O3 — CID 166635078

IUPACN,N-diethyl-2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethanamine
SMILESCCN(CC)CCOc1ccc(CN2c3ccccc3OC[C@@H]2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C29H36N2O3/c1-4-30(5-2)18-19-33-27-16-12-24(13-17-27)21-31-25(20-23-10-14-26(32-3)15-11-23)22-34-29-9-7-6-8-28(29)31/h6-17,25H,4-5,18-22H2,1-3H3/t25-/m0/s1
InChIKeyQZWNMXCXHUOKIY-VWLOTQADSA-N
MW460.62 g/mol
LogP5.43
Rot. Bonds11

About N,N-diethyl-2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethanamine

N,N-diethyl-2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethanamine (PubChem CID 166635078) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethanamine
PubChem CID166635078
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC NameN,N-diethyl-2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethanamine
SMILESCCN(CC)CCOc1ccc(CN2c3ccccc3OC[C@@H]2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C29H36N2O3/c1-4-30(5-2)18-19-33-27-16-12-24(13-17-27)21-31-25(20-23-10-14-26(32-3)15-11-23)22-34-29-9-7-6-8-28(29)31/h6-17,25H,4-5,18-22H2,1-3H3/t25-/m0/s1
InChIKeyQZWNMXCXHUOKIY-VWLOTQADSA-N
XLogP5.43
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-diethyl-2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethanamine?
The IUPAC name of N,N-diethyl-2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethanamine (CID 166635078) is N,N-diethyl-2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethanamine?
The canonical SMILES for N,N-diethyl-2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethanamine is CCN(CC)CCOc1ccc(CN2c3ccccc3OC[C@@H]2Cc2ccc(OC)cc2)cc1.
What is the InChIKey of N,N-diethyl-2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethanamine?
The InChIKey is QZWNMXCXHUOKIY-VWLOTQADSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-4-30(5-2)18-19-33-27-16-12-24(13-17-27)21-31-25(20-23-10-14-26(32-3)15-11-23)22-34-29-9-7-6-8-28(29)31/h6-17,25H,4-5,18-22H2,1-3H3/t25-/m0/s1.
What are the key properties of N,N-diethyl-2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethanamine?
N,N-diethyl-2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethanamine has a molecular weight of 460.62 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethanamine is sourced from PubChem (CID 166635078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).