(5S,7R)-3-chloro-N'-(2,4-dimethylbenzoyl)adamantane-1-carbohydrazide

C20H25ClN2O2 — CID 7808940

IUPAC(5S,7R)-3-chloro-N'-(2,4-dimethylbenzoyl)adamantane-1-carbohydrazide
SMILESCc1ccc(C(=O)NNC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)c(C)c1
InChIInChI=1S/C20H25ClN2O2/c1-12-3-4-16(13(2)5-12)17(24)22-23-18(25)19-7-14-6-15(8-19)10-20(21,9-14)11-19/h3-5,14-15H,6-11H2,1-2H3,(H,22,24)(H,23,25)/t14-,15+,19?,20?
InChIKeyGDHHVFOYQYKKAG-JNKARSBBSA-N
MW360.89 g/mol
LogP3.64
Rot. Bonds2

About (5S,7R)-3-chloro-N'-(2,4-dimethylbenzoyl)adamantane-1-carbohydrazide

(5S,7R)-3-chloro-N'-(2,4-dimethylbenzoyl)adamantane-1-carbohydrazide (PubChem CID 7808940) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N'-(2,4-dimethylbenzoyl)adamantane-1-carbohydrazide.

Molecular Properties

Compound Name(5S,7R)-3-chloro-N'-(2,4-dimethylbenzoyl)adamantane-1-carbohydrazide
PubChem CID7808940
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name(5S,7R)-3-chloro-N'-(2,4-dimethylbenzoyl)adamantane-1-carbohydrazide
SMILESCc1ccc(C(=O)NNC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)c(C)c1
InChIInChI=1S/C20H25ClN2O2/c1-12-3-4-16(13(2)5-12)17(24)22-23-18(25)19-7-14-6-15(8-19)10-20(21,9-14)11-19/h3-5,14-15H,6-11H2,1-2H3,(H,22,24)(H,23,25)/t14-,15+,19?,20?
InChIKeyGDHHVFOYQYKKAG-JNKARSBBSA-N
XLogP3.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide
CID 98390702
(5S,7R)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide
CID 7742380
(5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide
CID 7916897
(5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide
CID 98385692
3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide
CID 42906238
[2-(2,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448096
(5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide
CID 7733056
(5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
CID 7600751
N-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide
CID 3647377
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 3298477
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98294656
(5S,7S)-N'-[2-(1-adamantyl)acetyl]-3-chloroadamantane-1-carbohydrazide
CID 23375813

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-chloro-N'-(2,4-dimethylbenzoyl)adamantane-1-carbohydrazide?
The IUPAC name of (5S,7R)-3-chloro-N'-(2,4-dimethylbenzoyl)adamantane-1-carbohydrazide (CID 7808940) is (5S,7R)-3-chloro-N'-(2,4-dimethylbenzoyl)adamantane-1-carbohydrazide.
What is the SMILES notation for (5S,7R)-3-chloro-N'-(2,4-dimethylbenzoyl)adamantane-1-carbohydrazide?
The canonical SMILES for (5S,7R)-3-chloro-N'-(2,4-dimethylbenzoyl)adamantane-1-carbohydrazide is Cc1ccc(C(=O)NNC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)c(C)c1.
What is the InChIKey of (5S,7R)-3-chloro-N'-(2,4-dimethylbenzoyl)adamantane-1-carbohydrazide?
The InChIKey is GDHHVFOYQYKKAG-JNKARSBBSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c1-12-3-4-16(13(2)5-12)17(24)22-23-18(25)19-7-14-6-15(8-19)10-20(21,9-14)11-19/h3-5,14-15H,6-11H2,1-2H3,(H,22,24)(H,23,25)/t14-,15+,19?,20?.
What are the key properties of (5S,7R)-3-chloro-N'-(2,4-dimethylbenzoyl)adamantane-1-carbohydrazide?
(5S,7R)-3-chloro-N'-(2,4-dimethylbenzoyl)adamantane-1-carbohydrazide has a molecular weight of 360.89 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-chloro-N'-(2,4-dimethylbenzoyl)adamantane-1-carbohydrazide is sourced from PubChem (CID 7808940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).