4-(3-hydroxy-4-methylphenyl)-N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H26N2O3 — CID 77467321

IUPAC4-(3-hydroxy-4-methylphenyl)-N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(N2CC(C(=O)NC(C)c3cccc4ccccc34)Oc3ccccc32)cc1O
InChIInChI=1S/C28H26N2O3/c1-18-14-15-21(16-25(18)31)30-17-27(33-26-13-6-5-12-24(26)30)28(32)29-19(2)22-11-7-9-20-8-3-4-10-23(20)22/h3-16,19,27,31H,17H2,1-2H3,(H,29,32)
InChIKeyRSTIBBHYHKWTKD-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.63
Rot. Bonds4

About 4-(3-hydroxy-4-methylphenyl)-N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(3-hydroxy-4-methylphenyl)-N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 77467321) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-(3-hydroxy-4-methylphenyl)-N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(3-hydroxy-4-methylphenyl)-N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID77467321
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name4-(3-hydroxy-4-methylphenyl)-N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(N2CC(C(=O)NC(C)c3cccc4ccccc34)Oc3ccccc32)cc1O
InChIInChI=1S/C28H26N2O3/c1-18-14-15-21(16-25(18)31)30-17-27(33-26-13-6-5-12-24(26)30)28(32)29-19(2)22-11-7-9-20-8-3-4-10-23(20)22/h3-16,19,27,31H,17H2,1-2H3,(H,29,32)
InChIKeyRSTIBBHYHKWTKD-UHFFFAOYSA-N
XLogP5.63
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-naphthalen-1-ylethyl)-4-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 77467355
ethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 66550802
N-(1-naphthalen-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 123882977
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-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine
CID 66551320
N,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide
CID 77489021
N-[1-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 77467345
methyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 66550183
2-[4-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid
CID 77488871
(2R)-5-chloro-N-[(1R)-1-naphthalen-1-ylethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26811005
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28574380
(2R)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28574384

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4-methylphenyl)-N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(3-hydroxy-4-methylphenyl)-N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 77467321) is 4-(3-hydroxy-4-methylphenyl)-N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(3-hydroxy-4-methylphenyl)-N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(3-hydroxy-4-methylphenyl)-N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(N2CC(C(=O)NC(C)c3cccc4ccccc34)Oc3ccccc32)cc1O.
What is the InChIKey of 4-(3-hydroxy-4-methylphenyl)-N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is RSTIBBHYHKWTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-18-14-15-21(16-25(18)31)30-17-27(33-26-13-6-5-12-24(26)30)28(32)29-19(2)22-11-7-9-20-8-3-4-10-23(20)22/h3-16,19,27,31H,17H2,1-2H3,(H,29,32).
What are the key properties of 4-(3-hydroxy-4-methylphenyl)-N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(3-hydroxy-4-methylphenyl)-N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-methylphenyl)-N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 77467321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).