[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone

C28H26N2O2 — CID 66550510

IUPAC[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone
SMILESC[C@@H](NCC1CN(C(=O)c2ccccc2)c2ccccc2O1)c1cccc2ccccc12
InChIInChI=1S/C28H26N2O2/c1-20(24-15-9-13-21-10-5-6-14-25(21)24)29-18-23-19-30(26-16-7-8-17-27(26)32-23)28(31)22-11-3-2-4-12-22/h2-17,20,23,29H,18-19H2,1H3/t20-,23?/m1/s1
InChIKeyITAIBTXZRIKAES-PPUHSXQSSA-N
MW422.53 g/mol
LogP5.60
Rot. Bonds5

About [2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone

[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone (PubChem CID 66550510) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is [2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone
PubChem CID66550510
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone
SMILESC[C@@H](NCC1CN(C(=O)c2ccccc2)c2ccccc2O1)c1cccc2ccccc12
InChIInChI=1S/C28H26N2O2/c1-20(24-15-9-13-21-10-5-6-14-25(21)24)29-18-23-19-30(26-16-7-8-17-27(26)32-23)28(31)22-11-3-2-4-12-22/h2-17,20,23,29H,18-19H2,1H3/t20-,23?/m1/s1
InChIKeyITAIBTXZRIKAES-PPUHSXQSSA-N
XLogP5.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Naphthalenecarboxamide, N-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-
CID 3038495
Upidosin
CID 148842
BP-897
CID 3038494
GR-103691
CID 4302960
Mazapertine
CID 60820
2-Naphthalenecarboxamide, N-(2-ethoxyphenyl)-
CID 78442
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(naphthalen-2-yl)propanamide
CID 23648328
4-[4-[[4-Methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide
CID 10718709
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide
CID 10939167
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-9H-fluorene-2-carboxamide
CID 11676873
3-methyl-4-oxo-2-phenyl-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]chromene-8-carboxamide
CID 19972363
2-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)-2H-benzo[e]isoindole-1,3-dione
CID 44431180

Frequently Asked Questions

What is the IUPAC name of [2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone?
The IUPAC name of [2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone (CID 66550510) is [2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone.
What is the SMILES notation for [2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone?
The canonical SMILES for [2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone is C[C@@H](NCC1CN(C(=O)c2ccccc2)c2ccccc2O1)c1cccc2ccccc12.
What is the InChIKey of [2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone?
The InChIKey is ITAIBTXZRIKAES-PPUHSXQSSA-N. The full InChI is InChI=1S/C28H26N2O2/c1-20(24-15-9-13-21-10-5-6-14-25(21)24)29-18-23-19-30(26-16-7-8-17-27(26)32-23)28(31)22-11-3-2-4-12-22/h2-17,20,23,29H,18-19H2,1H3/t20-,23?/m1/s1.
What are the key properties of [2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone?
[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone has a molecular weight of 422.53 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone is sourced from PubChem (CID 66550510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).