4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride

C23H25ClN2O3 — CID 66551911

IUPAC4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride
SMILESC[C@@H](NCC1CN(C)c2cc(C(=O)O)ccc2O1)c1cccc2ccccc12.Cl
InChIInChI=1S/C23H24N2O3.ClH/c1-15(19-9-5-7-16-6-3-4-8-20(16)19)24-13-18-14-25(2)21-12-17(23(26)27)10-11-22(21)28-18;/h3-12,15,18,24H,13-14H2,1-2H3,(H,26,27);1H/t15-,18?;/m1./s1
InChIKeyDOTIRTGMKHDUBG-BARLLYERSA-N
MW412.92 g/mol
LogP4.51
Rot. Bonds5

About 4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride

4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride (PubChem CID 66551911) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride
PubChem CID66551911
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride
SMILESC[C@@H](NCC1CN(C)c2cc(C(=O)O)ccc2O1)c1cccc2ccccc12.Cl
InChIInChI=1S/C23H24N2O3.ClH/c1-15(19-9-5-7-16-6-3-4-8-20(16)19)24-13-18-14-25(2)21-12-17(23(26)27)10-11-22(21)28-18;/h3-12,15,18,24H,13-14H2,1-2H3,(H,26,27);1H/t15-,18?;/m1./s1
InChIKeyDOTIRTGMKHDUBG-BARLLYERSA-N
XLogP4.51
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[4-methyl-2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]propanoate
CID 77138889
[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 66550717
3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 71730609
3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677387
N,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide
CID 77489021
methyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 66550183
4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 123375843
3-[[2-[(1-naphthalen-1-ylethylamino)methyl]-5-oxomorpholin-4-yl]methyl]benzoic acid
CID 72680316
(1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine
CID 66551320
2-[[2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoyl]amino]acetic acid
CID 77489049
(1R)-N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine;hydrochloride
CID 164884131
ethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 66550802

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride?
The IUPAC name of 4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride (CID 66551911) is 4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride?
The canonical SMILES for 4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride is C[C@@H](NCC1CN(C)c2cc(C(=O)O)ccc2O1)c1cccc2ccccc12.Cl.
What is the InChIKey of 4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride?
The InChIKey is DOTIRTGMKHDUBG-BARLLYERSA-N. The full InChI is InChI=1S/C23H24N2O3.ClH/c1-15(19-9-5-7-16-6-3-4-8-20(16)19)24-13-18-14-25(2)21-12-17(23(26)27)10-11-22(21)28-18;/h3-12,15,18,24H,13-14H2,1-2H3,(H,26,27);1H/t15-,18?;/m1./s1.
What are the key properties of 4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride?
4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride has a molecular weight of 412.92 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 66551911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).