3-bromo-N'-(3-methoxy-4-propan-2-yloxybenzoyl)adamantane-1-carbohydrazide

C22H29BrN2O4 — CID 134014769

IUPAC3-bromo-N'-(3-methoxy-4-propan-2-yloxybenzoyl)adamantane-1-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)C23CC4CC(CC(Br)(C4)C2)C3)ccc1OC(C)C
InChIInChI=1S/C22H29BrN2O4/c1-13(2)29-17-5-4-16(7-18(17)28-3)19(26)24-25-20(27)21-8-14-6-15(9-21)11-22(23,10-14)12-21/h4-5,7,13-15H,6,8-12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyXXJSKPCXOJDEFD-UHFFFAOYSA-N
MW465.39 g/mol
LogP3.98
Rot. Bonds5

About 3-bromo-N'-(3-methoxy-4-propan-2-yloxybenzoyl)adamantane-1-carbohydrazide

3-bromo-N'-(3-methoxy-4-propan-2-yloxybenzoyl)adamantane-1-carbohydrazide (PubChem CID 134014769) has the molecular formula C22H29BrN2O4 and a molecular weight of 465.39 g/mol. Its IUPAC name is 3-bromo-N'-(3-methoxy-4-propan-2-yloxybenzoyl)adamantane-1-carbohydrazide.

Molecular Properties

Compound Name3-bromo-N'-(3-methoxy-4-propan-2-yloxybenzoyl)adamantane-1-carbohydrazide
PubChem CID134014769
Molecular FormulaC22H29BrN2O4
Molecular Weight465.39 g/mol
Exact Mass464.13
IUPAC Name3-bromo-N'-(3-methoxy-4-propan-2-yloxybenzoyl)adamantane-1-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)C23CC4CC(CC(Br)(C4)C2)C3)ccc1OC(C)C
InChIInChI=1S/C22H29BrN2O4/c1-13(2)29-17-5-4-16(7-18(17)28-3)19(26)24-25-20(27)21-8-14-6-15(9-21)11-22(23,10-14)12-21/h4-5,7,13-15H,6,8-12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyXXJSKPCXOJDEFD-UHFFFAOYSA-N
XLogP3.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-N'-(3-methoxy-4-propan-2-yloxybenzoyl)adamantane-1-carbohydrazide 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'-acetyl-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 46656614
3-methoxy-N'-(3-methylbenzoyl)-4-propan-2-yloxybenzohydrazide
CID 26655769
3-methoxy-N'-(4-methylsulfanylbenzoyl)-4-propan-2-yloxybenzohydrazide
CID 8621899
N-[3-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 30870609
N'-[4-(difluoromethoxy)benzoyl]-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 26655758
2,3,4-trimethoxy-N'-(3-methoxy-4-propan-2-yloxybenzoyl)benzohydrazide
CID 7972045
3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide
CID 55632666
N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-methylpyrazine-2-carbohydrazide
CID 18266699
(5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 7698259
N'-(2,2-diphenylacetyl)-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 7972036
N'-(3-methoxy-4-propan-2-yloxybenzoyl)furan-2-carbohydrazide
CID 17489065
N'-[2-(4-bromophenoxy)acetyl]-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 26655569

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-(3-methoxy-4-propan-2-yloxybenzoyl)adamantane-1-carbohydrazide?
The IUPAC name of 3-bromo-N'-(3-methoxy-4-propan-2-yloxybenzoyl)adamantane-1-carbohydrazide (CID 134014769) is 3-bromo-N'-(3-methoxy-4-propan-2-yloxybenzoyl)adamantane-1-carbohydrazide.
What is the SMILES notation for 3-bromo-N'-(3-methoxy-4-propan-2-yloxybenzoyl)adamantane-1-carbohydrazide?
The canonical SMILES for 3-bromo-N'-(3-methoxy-4-propan-2-yloxybenzoyl)adamantane-1-carbohydrazide is COc1cc(C(=O)NNC(=O)C23CC4CC(CC(Br)(C4)C2)C3)ccc1OC(C)C.
What is the InChIKey of 3-bromo-N'-(3-methoxy-4-propan-2-yloxybenzoyl)adamantane-1-carbohydrazide?
The InChIKey is XXJSKPCXOJDEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O4/c1-13(2)29-17-5-4-16(7-18(17)28-3)19(26)24-25-20(27)21-8-14-6-15(9-21)11-22(23,10-14)12-21/h4-5,7,13-15H,6,8-12H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of 3-bromo-N'-(3-methoxy-4-propan-2-yloxybenzoyl)adamantane-1-carbohydrazide?
3-bromo-N'-(3-methoxy-4-propan-2-yloxybenzoyl)adamantane-1-carbohydrazide has a molecular weight of 465.39 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-(3-methoxy-4-propan-2-yloxybenzoyl)adamantane-1-carbohydrazide is sourced from PubChem (CID 134014769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).