4-[2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide

C26H29N3O3 — CID 66551404

IUPAC4-[2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CC(CN[C@H](C)c3cccc(OC)c3)Oc3ccccc32)cc1
InChIInChI=1S/C26H29N3O3/c1-18(20-7-6-8-22(15-20)31-3)28-16-23-17-29(24-9-4-5-10-25(24)32-23)21-13-11-19(12-14-21)26(30)27-2/h4-15,18,23,28H,16-17H2,1-3H3,(H,27,30)/t18-,23?/m1/s1
InChIKeyZIMQSZHWWZKKMH-FKSKYRLFSA-N
MW431.54 g/mol
LogP4.30
Rot. Bonds7

About 4-[2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide

4-[2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide (PubChem CID 66551404) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-[2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide
PubChem CID66551404
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name4-[2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CC(CN[C@H](C)c3cccc(OC)c3)Oc3ccccc32)cc1
InChIInChI=1S/C26H29N3O3/c1-18(20-7-6-8-22(15-20)31-3)28-16-23-17-29(24-9-4-5-10-25(24)32-23)21-13-11-19(12-14-21)26(30)27-2/h4-15,18,23,28H,16-17H2,1-3H3,(H,27,30)/t18-,23?/m1/s1
InChIKeyZIMQSZHWWZKKMH-FKSKYRLFSA-N
XLogP4.30
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide?
The IUPAC name of 4-[2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide (CID 66551404) is 4-[2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide?
The canonical SMILES for 4-[2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide is CNC(=O)c1ccc(N2CC(CN[C@H](C)c3cccc(OC)c3)Oc3ccccc32)cc1.
What is the InChIKey of 4-[2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide?
The InChIKey is ZIMQSZHWWZKKMH-FKSKYRLFSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-18(20-7-6-8-22(15-20)31-3)28-16-23-17-29(24-9-4-5-10-25(24)32-23)21-13-11-19(12-14-21)26(30)27-2/h4-15,18,23,28H,16-17H2,1-3H3,(H,27,30)/t18-,23?/m1/s1.
What are the key properties of 4-[2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide?
4-[2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide has a molecular weight of 431.54 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide is sourced from PubChem (CID 66551404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).