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

C29H29ClN2O3 — CID 66549009

IUPAC2-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid;hydrochloride
SMILESC[C@@H](NCC1CN(c2cccc(CC(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl
InChIInChI=1S/C29H28N2O3.ClH/c1-20(25-13-7-10-22-9-2-3-12-26(22)25)30-18-24-19-31(27-14-4-5-15-28(27)34-24)23-11-6-8-21(16-23)17-29(32)33;/h2-16,20,24,30H,17-19H2,1H3,(H,32,33);1H/t20-,24?;/m1./s1
InChIKeyKOAKDKUEHAJQKT-HWFYOASNSA-N
MW489.02 g/mol
LogP6.14
Rot. Bonds7

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

2-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid;hydrochloride (PubChem CID 66549009) has the molecular formula C29H29ClN2O3 and a molecular weight of 489.02 g/mol. Its IUPAC name is 2-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid;hydrochloride
PubChem CID66549009
Molecular FormulaC29H29ClN2O3
Molecular Weight489.02 g/mol
Exact Mass488.19
IUPAC Name2-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid;hydrochloride
SMILESC[C@@H](NCC1CN(c2cccc(CC(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl
InChIInChI=1S/C29H28N2O3.ClH/c1-20(25-13-7-10-22-9-2-3-12-26(22)25)30-18-24-19-31(27-14-4-5-15-28(27)34-24)23-11-6-8-21(16-23)17-29(32)33;/h2-16,20,24,30H,17-19H2,1H3,(H,32,33);1H/t20-,24?;/m1./s1
InChIKeyKOAKDKUEHAJQKT-HWFYOASNSA-N
XLogP6.14
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

2-[(2R)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-ylphenyl]-3,4-dihydro-2H-1,4-benzoxazin-8-yl]acetic acid
CID 156016549
2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 11328662
2-[3-methyl-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 56672019
2-methoxy-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
CID 66549007
2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
CID 66549954
3-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoic acid;hydrochloride
CID 66549958
[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone
CID 66550510
(1R)-1-naphthalen-1-yl-N-[(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]ethanamine
CID 66551524
2-fluoro-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
CID 66551606
2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
CID 66551790
2-methyl-3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
CID 66551796
4-methyl-3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
CID 66551985

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid;hydrochloride (CID 66549009) is 2-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid;hydrochloride is C[C@@H](NCC1CN(c2cccc(CC(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl.
What is the InChIKey of 2-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid;hydrochloride?
The InChIKey is KOAKDKUEHAJQKT-HWFYOASNSA-N. The full InChI is InChI=1S/C29H28N2O3.ClH/c1-20(25-13-7-10-22-9-2-3-12-26(22)25)30-18-24-19-31(27-14-4-5-15-28(27)34-24)23-11-6-8-21(16-23)17-29(32)33;/h2-16,20,24,30H,17-19H2,1H3,(H,32,33);1H/t20-,24?;/m1./s1.
What are the key properties of 2-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid;hydrochloride?
2-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid;hydrochloride has a molecular weight of 489.02 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid;hydrochloride is sourced from PubChem (CID 66549009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).