N,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide

C30H31N3O2 — CID 77489021

IUPACN,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide
SMILESCC(NCC1CN(c2ccc(C(=O)N(C)C)cc2)c2ccccc2O1)c1cccc2ccccc12
InChIInChI=1S/C30H31N3O2/c1-21(26-12-8-10-22-9-4-5-11-27(22)26)31-19-25-20-33(28-13-6-7-14-29(28)35-25)24-17-15-23(16-18-24)30(34)32(2)3/h4-18,21,25,31H,19-20H2,1-3H3
InChIKeyOBNGMMQLEFEMJW-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.79
Rot. Bonds6

About N,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide

N,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide (PubChem CID 77489021) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide
PubChem CID77489021
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC NameN,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide
SMILESCC(NCC1CN(c2ccc(C(=O)N(C)C)cc2)c2ccccc2O1)c1cccc2ccccc12
InChIInChI=1S/C30H31N3O2/c1-21(26-12-8-10-22-9-4-5-11-27(22)26)31-19-25-20-33(28-13-6-7-14-29(28)35-25)24-17-15-23(16-18-24)30(34)32(2)3/h4-18,21,25,31H,19-20H2,1-3H3
InChIKeyOBNGMMQLEFEMJW-UHFFFAOYSA-N
XLogP5.79
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine
CID 66551320
methyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 66550183
N,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]morpholin-4-yl]benzamide
CID 77464215
2-[[2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoyl]amino]acetic acid
CID 77489049
ethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 66550802
2-[4-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid
CID 77488871
4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride
CID 66551911
N-(1-naphthalen-1-ylethyl)-4-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 77467355
[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 66550717
4-[2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide
CID 66551404
N,N-dimethyl-4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;hydrochloride
CID 67410917
(1R)-N-[2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine
CID 66549119

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide?
The IUPAC name of N,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide (CID 77489021) is N,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide is CC(NCC1CN(c2ccc(C(=O)N(C)C)cc2)c2ccccc2O1)c1cccc2ccccc12.
What is the InChIKey of N,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide?
The InChIKey is OBNGMMQLEFEMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-21(26-12-8-10-22-9-4-5-11-27(22)26)31-19-25-20-33(28-13-6-7-14-29(28)35-25)24-17-15-23(16-18-24)30(34)32(2)3/h4-18,21,25,31H,19-20H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide?
N,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide has a molecular weight of 465.60 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide is sourced from PubChem (CID 77489021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).