N'-[2-(1-adamantyl)acetyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanehydrazide

C24H31N3O4 — CID 55451448

IUPACN'-[2-(1-adamantyl)acetyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanehydrazide
SMILESCC1Oc2ccccc2N(CCC(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C24H31N3O4/c1-15-23(30)27(19-4-2-3-5-20(19)31-15)7-6-21(28)25-26-22(29)14-24-11-16-8-17(12-24)10-18(9-16)13-24/h2-5,15-18H,6-14H2,1H3,(H,25,28)(H,26,29)
InChIKeyPOMOCWTUZWANSO-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.94
Rot. Bonds5

About N'-[2-(1-adamantyl)acetyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanehydrazide

N'-[2-(1-adamantyl)acetyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanehydrazide (PubChem CID 55451448) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is N'-[2-(1-adamantyl)acetyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanehydrazide.

Molecular Properties

Compound NameN'-[2-(1-adamantyl)acetyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanehydrazide
PubChem CID55451448
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC NameN'-[2-(1-adamantyl)acetyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanehydrazide
SMILESCC1Oc2ccccc2N(CCC(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C24H31N3O4/c1-15-23(30)27(19-4-2-3-5-20(19)31-15)7-6-21(28)25-26-22(29)14-24-11-16-8-17(12-24)10-18(9-16)13-24/h2-5,15-18H,6-14H2,1H3,(H,25,28)(H,26,29)
InChIKeyPOMOCWTUZWANSO-UHFFFAOYSA-N
XLogP2.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[2-(1-adamantyl)acetyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanehydrazide 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

N-(1-adamantyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 43816327
4-bromo-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1H-pyrrole-2-carbohydrazide
CID 55452688
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylcyclopropyl)methyl]propanamide
CID 17440991
1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 56809721
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17432260
N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46533170
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(trifluoromethyl)phenyl]propanehydrazide
CID 55450565
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-3-ylmethyl)propanamide
CID 51079032
(5R)-5-methyl-N'-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 25362820
N-(1-amino-2-methylpropan-2-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119523843

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-adamantyl)acetyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanehydrazide?
The IUPAC name of N'-[2-(1-adamantyl)acetyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanehydrazide (CID 55451448) is N'-[2-(1-adamantyl)acetyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanehydrazide.
What is the SMILES notation for N'-[2-(1-adamantyl)acetyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanehydrazide?
The canonical SMILES for N'-[2-(1-adamantyl)acetyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanehydrazide is CC1Oc2ccccc2N(CCC(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)C1=O.
What is the InChIKey of N'-[2-(1-adamantyl)acetyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanehydrazide?
The InChIKey is POMOCWTUZWANSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-15-23(30)27(19-4-2-3-5-20(19)31-15)7-6-21(28)25-26-22(29)14-24-11-16-8-17(12-24)10-18(9-16)13-24/h2-5,15-18H,6-14H2,1H3,(H,25,28)(H,26,29).
What are the key properties of N'-[2-(1-adamantyl)acetyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanehydrazide?
N'-[2-(1-adamantyl)acetyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanehydrazide has a molecular weight of 425.53 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-adamantyl)acetyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanehydrazide is sourced from PubChem (CID 55451448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).