1-[6-[1-[3-(2-hydroxypropyl)-8-methyl-2,4-dihydro-1,3-benzoxazin-6-yl]cyclododecyl]-8-methyl-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol

C36H54N2O4 — CID 177085279

IUPAC1-[6-[1-[3-(2-hydroxypropyl)-8-methyl-2,4-dihydro-1,3-benzoxazin-6-yl]cyclododecyl]-8-methyl-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol
SMILESCc1cc(C2(c3cc(C)c4c(c3)CN(CC(C)O)CO4)CCCCCCCCCCC2)cc2c1OCN(CC(C)O)C2
InChIInChI=1S/C36H54N2O4/c1-26-16-32(18-30-22-37(20-28(3)39)24-41-34(26)30)36(14-12-10-8-6-5-7-9-11-13-15-36)33-17-27(2)35-31(19-33)23-38(25-42-35)21-29(4)40/h16-19,28-29,39-40H,5-15,20-25H2,1-4H3
InChIKeyADVDBYORBVQJSY-UHFFFAOYSA-N
MW578.84 g/mol
LogP6.96
Rot. Bonds6

About 1-[6-[1-[3-(2-hydroxypropyl)-8-methyl-2,4-dihydro-1,3-benzoxazin-6-yl]cyclododecyl]-8-methyl-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol

1-[6-[1-[3-(2-hydroxypropyl)-8-methyl-2,4-dihydro-1,3-benzoxazin-6-yl]cyclododecyl]-8-methyl-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol (PubChem CID 177085279) has the molecular formula C36H54N2O4 and a molecular weight of 578.84 g/mol. Its IUPAC name is 1-[6-[1-[3-(2-hydroxypropyl)-8-methyl-2,4-dihydro-1,3-benzoxazin-6-yl]cyclododecyl]-8-methyl-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol.

Molecular Properties

Compound Name1-[6-[1-[3-(2-hydroxypropyl)-8-methyl-2,4-dihydro-1,3-benzoxazin-6-yl]cyclododecyl]-8-methyl-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol
PubChem CID177085279
Molecular FormulaC36H54N2O4
Molecular Weight578.84 g/mol
Exact Mass578.41
IUPAC Name1-[6-[1-[3-(2-hydroxypropyl)-8-methyl-2,4-dihydro-1,3-benzoxazin-6-yl]cyclododecyl]-8-methyl-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol
SMILESCc1cc(C2(c3cc(C)c4c(c3)CN(CC(C)O)CO4)CCCCCCCCCCC2)cc2c1OCN(CC(C)O)C2
InChIInChI=1S/C36H54N2O4/c1-26-16-32(18-30-22-37(20-28(3)39)24-41-34(26)30)36(14-12-10-8-6-5-7-9-11-13-15-36)33-17-27(2)35-31(19-33)23-38(25-42-35)21-29(4)40/h16-19,28-29,39-40H,5-15,20-25H2,1-4H3
InChIKeyADVDBYORBVQJSY-UHFFFAOYSA-N
XLogP6.96
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-[1-[3-(2-hydroxypropyl)-8-methyl-2,4-dihydro-1,3-benzoxazin-6-yl]cyclododecyl]-8-methyl-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol 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

6-tert-Butyl-3-cyclohexyl-3,4-dihydro-2H-1,3-benzoxazine
CID 227114
3-benzyl-6-tert-butyl-3,4-dihydro-2H-1,3-benzoxazine
CID 940946
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(2,4-dimethylphenoxy)propan-2-ol hydrochloride
CID 2770318
1-(3,4-Dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethyl-phenoxy)-propan-2-ol
CID 589771
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol
CID 90335223
1-(3,5-Dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
CID 46901719
1-(4-Benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
CID 46901872
3,3'-(Ethane-1,2-diyl)bis(6-methyl-3,4-dihydro-2H-1,3-benzoxazine)
CID 10041944
1-Piperazineethanol, 4-((4-hydroxy-4'-methoxy(1,1'-biphenyl)-3-yl)methyl)-
CID 3065079
6-Tert-butyl-3-[(6-tert-butyl-8-iodo-2,4-dihydro-1,3-benzoxazin-3-yl)methyl]-8-iodo-2,4-dihydro-1,3-benzoxazine
CID 12857905
1-[4-[2-[4-(2-Hydroxy-3-morpholin-4-ylpropoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 46900717
1-[4-[2-[4-[2-Hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 46900718

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[3-(2-hydroxypropyl)-8-methyl-2,4-dihydro-1,3-benzoxazin-6-yl]cyclododecyl]-8-methyl-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol?
The IUPAC name of 1-[6-[1-[3-(2-hydroxypropyl)-8-methyl-2,4-dihydro-1,3-benzoxazin-6-yl]cyclododecyl]-8-methyl-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol (CID 177085279) is 1-[6-[1-[3-(2-hydroxypropyl)-8-methyl-2,4-dihydro-1,3-benzoxazin-6-yl]cyclododecyl]-8-methyl-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol.
What is the SMILES notation for 1-[6-[1-[3-(2-hydroxypropyl)-8-methyl-2,4-dihydro-1,3-benzoxazin-6-yl]cyclododecyl]-8-methyl-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol?
The canonical SMILES for 1-[6-[1-[3-(2-hydroxypropyl)-8-methyl-2,4-dihydro-1,3-benzoxazin-6-yl]cyclododecyl]-8-methyl-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol is Cc1cc(C2(c3cc(C)c4c(c3)CN(CC(C)O)CO4)CCCCCCCCCCC2)cc2c1OCN(CC(C)O)C2.
What is the InChIKey of 1-[6-[1-[3-(2-hydroxypropyl)-8-methyl-2,4-dihydro-1,3-benzoxazin-6-yl]cyclododecyl]-8-methyl-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol?
The InChIKey is ADVDBYORBVQJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O4/c1-26-16-32(18-30-22-37(20-28(3)39)24-41-34(26)30)36(14-12-10-8-6-5-7-9-11-13-15-36)33-17-27(2)35-31(19-33)23-38(25-42-35)21-29(4)40/h16-19,28-29,39-40H,5-15,20-25H2,1-4H3.
What are the key properties of 1-[6-[1-[3-(2-hydroxypropyl)-8-methyl-2,4-dihydro-1,3-benzoxazin-6-yl]cyclododecyl]-8-methyl-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol?
1-[6-[1-[3-(2-hydroxypropyl)-8-methyl-2,4-dihydro-1,3-benzoxazin-6-yl]cyclododecyl]-8-methyl-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol has a molecular weight of 578.84 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[3-(2-hydroxypropyl)-8-methyl-2,4-dihydro-1,3-benzoxazin-6-yl]cyclododecyl]-8-methyl-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol is sourced from PubChem (CID 177085279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).