2-[4-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]butyl]isoindole-1,3-dione

C24H29N3O3 — CID 31688003

IUPAC2-[4-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]butyl]isoindole-1,3-dione
SMILESCCN1C[C@@H](CN(C)CCCCN2C(=O)c3ccccc3C2=O)Oc2ccccc21
InChIInChI=1S/C24H29N3O3/c1-3-26-17-18(30-22-13-7-6-12-21(22)26)16-25(2)14-8-9-15-27-23(28)19-10-4-5-11-20(19)24(27)29/h4-7,10-13,18H,3,8-9,14-17H2,1-2H3/t18-/m1/s1
InChIKeyUWYIVKCWRLPDGQ-GOSISDBHSA-N
MW407.51 g/mol
LogP3.28
Rot. Bonds8

About 2-[4-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]butyl]isoindole-1,3-dione

2-[4-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]butyl]isoindole-1,3-dione (PubChem CID 31688003) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[4-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]butyl]isoindole-1,3-dione
PubChem CID31688003
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name2-[4-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]butyl]isoindole-1,3-dione
SMILESCCN1C[C@@H](CN(C)CCCCN2C(=O)c3ccccc3C2=O)Oc2ccccc21
InChIInChI=1S/C24H29N3O3/c1-3-26-17-18(30-22-13-7-6-12-21(22)26)16-25(2)14-8-9-15-27-23(28)19-10-4-5-11-20(19)24(27)29/h4-7,10-13,18H,3,8-9,14-17H2,1-2H3/t18-/m1/s1
InChIKeyUWYIVKCWRLPDGQ-GOSISDBHSA-N
XLogP3.28
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]butyl]isoindole-1,3-dione with MolForge

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Related Compounds

(3aR,7aS)-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 31910422
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 95142790
4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]benzamide
CID 17489542
2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-methylphenyl)acetamide
CID 18094513
2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 92514473
N-[(2,6-dichloro-4-pyridinyl)methyl]-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine
CID 52536708
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine
CID 95339584
(2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 94033106
7-chloro-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 95337598
N-(4-bromo-3-methylphenyl)-2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetamide
CID 18288660
4-[[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]amino]-N-methylbenzamide
CID 18094585

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]butyl]isoindole-1,3-dione (CID 31688003) is 2-[4-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]butyl]isoindole-1,3-dione is CCN1C[C@@H](CN(C)CCCCN2C(=O)c3ccccc3C2=O)Oc2ccccc21.
What is the InChIKey of 2-[4-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]butyl]isoindole-1,3-dione?
The InChIKey is UWYIVKCWRLPDGQ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-3-26-17-18(30-22-13-7-6-12-21(22)26)16-25(2)14-8-9-15-27-23(28)19-10-4-5-11-20(19)24(27)29/h4-7,10-13,18H,3,8-9,14-17H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-[4-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]butyl]isoindole-1,3-dione?
2-[4-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]butyl]isoindole-1,3-dione has a molecular weight of 407.51 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]butyl]isoindole-1,3-dione is sourced from PubChem (CID 31688003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).