2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride

C28H27ClN2O3 — CID 66551790

IUPAC2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
SMILESC[C@@H](NCC1CN(c2ccccc2C(=O)O)c2ccccc2O1)c1cccc2ccccc12.Cl
InChIInChI=1S/C28H26N2O3.ClH/c1-19(22-13-8-10-20-9-2-3-11-23(20)22)29-17-21-18-30(26-15-6-7-16-27(26)33-21)25-14-5-4-12-24(25)28(31)32;/h2-16,19,21,29H,17-18H2,1H3,(H,31,32);1H/t19-,21?;/m1./s1
InChIKeyMRDAZRRLQPNUTD-YYNYCHCGSA-N
MW474.99 g/mol
LogP6.21
Rot. Bonds6

About 2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride

2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride (PubChem CID 66551790) has the molecular formula C28H27ClN2O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is 2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
PubChem CID66551790
Molecular FormulaC28H27ClN2O3
Molecular Weight474.99 g/mol
Exact Mass474.17
IUPAC Name2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
SMILESC[C@@H](NCC1CN(c2ccccc2C(=O)O)c2ccccc2O1)c1cccc2ccccc12.Cl
InChIInChI=1S/C28H26N2O3.ClH/c1-19(22-13-8-10-20-9-2-3-11-23(20)22)29-17-21-18-30(26-15-6-7-16-27(26)33-21)25-14-5-4-12-24(25)28(31)32;/h2-16,19,21,29H,17-18H2,1H3,(H,31,32);1H/t19-,21?;/m1./s1
InChIKeyMRDAZRRLQPNUTD-YYNYCHCGSA-N
XLogP6.21
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride?
The IUPAC name of 2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride (CID 66551790) is 2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride?
The canonical SMILES for 2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride is C[C@@H](NCC1CN(c2ccccc2C(=O)O)c2ccccc2O1)c1cccc2ccccc12.Cl.
What is the InChIKey of 2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride?
The InChIKey is MRDAZRRLQPNUTD-YYNYCHCGSA-N. The full InChI is InChI=1S/C28H26N2O3.ClH/c1-19(22-13-8-10-20-9-2-3-11-23(20)22)29-17-21-18-30(26-15-6-7-16-27(26)33-21)25-14-5-4-12-24(25)28(31)32;/h2-16,19,21,29H,17-18H2,1H3,(H,31,32);1H/t19-,21?;/m1./s1.
What are the key properties of 2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride?
2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride has a molecular weight of 474.99 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 66551790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).