5-(hydroxymethyl)-1-methyl-8-octyl-2-propan-2-yl-4,5,6,7-tetrahydro-2H-1,4-benzodiazonin-3-one

C24H40N2O2 — CID 73016378

IUPAC5-(hydroxymethyl)-1-methyl-8-octyl-2-propan-2-yl-4,5,6,7-tetrahydro-2H-1,4-benzodiazonin-3-one
SMILESCCCCCCCCc1cccc2c1CCC(CO)NC(=O)C(C(C)C)N2C
InChIInChI=1S/C24H40N2O2/c1-5-6-7-8-9-10-12-19-13-11-14-22-21(19)16-15-20(17-27)25-24(28)23(18(2)3)26(22)4/h11,13-14,18,20,23,27H,5-10,12,15-17H2,1-4H3,(H,25,28)
InChIKeyIDVIOLNZWSXZGL-UHFFFAOYSA-N
MW388.60 g/mol
LogP4.47
Rot. Bonds9

About 5-(hydroxymethyl)-1-methyl-8-octyl-2-propan-2-yl-4,5,6,7-tetrahydro-2H-1,4-benzodiazonin-3-one

5-(hydroxymethyl)-1-methyl-8-octyl-2-propan-2-yl-4,5,6,7-tetrahydro-2H-1,4-benzodiazonin-3-one (PubChem CID 73016378) has the molecular formula C24H40N2O2 and a molecular weight of 388.60 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1-methyl-8-octyl-2-propan-2-yl-4,5,6,7-tetrahydro-2H-1,4-benzodiazonin-3-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-1-methyl-8-octyl-2-propan-2-yl-4,5,6,7-tetrahydro-2H-1,4-benzodiazonin-3-one
PubChem CID73016378
Molecular FormulaC24H40N2O2
Molecular Weight388.60 g/mol
Exact Mass388.31
IUPAC Name5-(hydroxymethyl)-1-methyl-8-octyl-2-propan-2-yl-4,5,6,7-tetrahydro-2H-1,4-benzodiazonin-3-one
SMILESCCCCCCCCc1cccc2c1CCC(CO)NC(=O)C(C(C)C)N2C
InChIInChI=1S/C24H40N2O2/c1-5-6-7-8-9-10-12-19-13-11-14-22-21(19)16-15-20(17-27)25-24(28)23(18(2)3)26(22)4/h11,13-14,18,20,23,27H,5-10,12,15-17H2,1-4H3,(H,25,28)
InChIKeyIDVIOLNZWSXZGL-UHFFFAOYSA-N
XLogP4.47
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(hydroxymethyl)-1-methyl-8-octyl-2-propan-2-yl-4,5,6,7-tetrahydro-2H-1,4-benzodiazonin-3-one with MolForge

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Related Compounds

5-hexyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
CID 53462449
(1R,10S,13S)-5-hexyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-trien-11-one
CID 11176703
(1S,10S,13S)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4(15),5,7-triene-2,11-dione
CID 163038528
(10S,13S)-5-hexyl-13-[(1S)-1-hydroxyethyl]-9-methyl-10-propan-2-yl-3-oxa-9,12-diazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
CID 10476129
13-(hexoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
CID 53462989
9-methyl-5-octyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
CID 143737263
(2S,5S)-2-hexyl-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
CID 101001615
[(2S)-5-ethyl-1,2,3,4-tetrahydroquinolin-2-yl]methanol
CID 130701482
(5-ethyl-1,2,3,4-tetrahydroquinolin-2-yl)methanol
CID 130040422
4,9-dihexylpicene
CID 58426524
4,9-didodecylpicene
CID 58426566
(10S,13S)-13-(hydroxymethyl)-7,9-dimethyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
CID 10805300

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-1-methyl-8-octyl-2-propan-2-yl-4,5,6,7-tetrahydro-2H-1,4-benzodiazonin-3-one?
The IUPAC name of 5-(hydroxymethyl)-1-methyl-8-octyl-2-propan-2-yl-4,5,6,7-tetrahydro-2H-1,4-benzodiazonin-3-one (CID 73016378) is 5-(hydroxymethyl)-1-methyl-8-octyl-2-propan-2-yl-4,5,6,7-tetrahydro-2H-1,4-benzodiazonin-3-one.
What is the SMILES notation for 5-(hydroxymethyl)-1-methyl-8-octyl-2-propan-2-yl-4,5,6,7-tetrahydro-2H-1,4-benzodiazonin-3-one?
The canonical SMILES for 5-(hydroxymethyl)-1-methyl-8-octyl-2-propan-2-yl-4,5,6,7-tetrahydro-2H-1,4-benzodiazonin-3-one is CCCCCCCCc1cccc2c1CCC(CO)NC(=O)C(C(C)C)N2C.
What is the InChIKey of 5-(hydroxymethyl)-1-methyl-8-octyl-2-propan-2-yl-4,5,6,7-tetrahydro-2H-1,4-benzodiazonin-3-one?
The InChIKey is IDVIOLNZWSXZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O2/c1-5-6-7-8-9-10-12-19-13-11-14-22-21(19)16-15-20(17-27)25-24(28)23(18(2)3)26(22)4/h11,13-14,18,20,23,27H,5-10,12,15-17H2,1-4H3,(H,25,28).
What are the key properties of 5-(hydroxymethyl)-1-methyl-8-octyl-2-propan-2-yl-4,5,6,7-tetrahydro-2H-1,4-benzodiazonin-3-one?
5-(hydroxymethyl)-1-methyl-8-octyl-2-propan-2-yl-4,5,6,7-tetrahydro-2H-1,4-benzodiazonin-3-one has a molecular weight of 388.60 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1-methyl-8-octyl-2-propan-2-yl-4,5,6,7-tetrahydro-2H-1,4-benzodiazonin-3-one is sourced from PubChem (CID 73016378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).