N-[2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine

C31H40N2O3 — CID 166625234

About N-[2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine

N-[2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine (PubChem CID 166625234) has the molecular formula C31H40N2O3 and a molecular weight of 488.67 g/mol. Its IUPAC name is N-[2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

• Compound Name: N-[2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine
• PubChem CID: 166625234
• Molecular Formula: C31H40N2O3
• Molecular Weight: 488.67 g/mol
• Exact Mass: 488.30
• IUPAC Name: N-[2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine
• SMILES: COc1ccc(C[C@H]2COc3ccccc3N2Cc2ccc(OCCN(C(C)C)C(C)C)cc2)cc1
• InChI: InChI=1S/C31H40N2O3/c1-23(2)32(24(3)4)18-19-35-29-16-12-26(13-17-29)21-33-27(20-25-10-14-28(34-5)15-11-25)22-36-31-9-7-6-8-30(31)33/h6-17,23-24,27H,18-22H2,1-5H3/t27-/m0/s1
• InChIKey: WBJBIUSOFMRVGV-MHZLTWQESA-N
• XLogP: 6.20
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.67
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine?

The IUPAC name of N-[2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine (CID 166625234) is N-[2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine.

What is the SMILES notation for N-[2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine?

The canonical SMILES for N-[2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine is COc1ccc(C[C@H]2COc3ccccc3N2Cc2ccc(OCCN(C(C)C)C(C)C)cc2)cc1.

What is the InChIKey of N-[2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine?

The InChIKey is WBJBIUSOFMRVGV-MHZLTWQESA-N. The full InChI is InChI=1S/C31H40N2O3/c1-23(2)32(24(3)4)18-19-35-29-16-12-26(13-17-29)21-33-27(20-25-10-14-28(34-5)15-11-25)22-36-31-9-7-6-8-30(31)33/h6-17,23-24,27H,18-22H2,1-5H3/t27-/m0/s1.

What are the key properties of N-[2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine?

N-[2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 488.67 g/mol, XLogP of 6.20, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 166625234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).