[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2E)-2-chloro-2-[(4-methylphenyl)hydrazinylidene]acetate

C19H27ClN2O2 — CID 11325590

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2E)-2-chloro-2-[(4-methylphenyl)hydrazinylidene]acetate
SMILESCc1ccc(N/N=C(/Cl)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C19H27ClN2O2/c1-12(2)16-10-7-14(4)11-17(16)24-19(23)18(20)22-21-15-8-5-13(3)6-9-15/h5-6,8-9,12,14,16-17,21H,7,10-11H2,1-4H3/b22-18+/t14-,16+,17-/m1/s1
InChIKeySZTLWZQASDXFQE-USUWREDASA-N
MW350.89 g/mol
LogP4.96
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2E)-2-chloro-2-[(4-methylphenyl)hydrazinylidene]acetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2E)-2-chloro-2-[(4-methylphenyl)hydrazinylidene]acetate (PubChem CID 11325590) has the molecular formula C19H27ClN2O2 and a molecular weight of 350.89 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2E)-2-chloro-2-[(4-methylphenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2E)-2-chloro-2-[(4-methylphenyl)hydrazinylidene]acetate
PubChem CID11325590
Molecular FormulaC19H27ClN2O2
Molecular Weight350.89 g/mol
Exact Mass350.18
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2E)-2-chloro-2-[(4-methylphenyl)hydrazinylidene]acetate
SMILESCc1ccc(N/N=C(/Cl)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C19H27ClN2O2/c1-12(2)16-10-7-14(4)11-17(16)24-19(23)18(20)22-21-15-8-5-13(3)6-9-15/h5-6,8-9,12,14,16-17,21H,7,10-11H2,1-4H3/b22-18+/t14-,16+,17-/m1/s1
InChIKeySZTLWZQASDXFQE-USUWREDASA-N
XLogP4.96
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-(4-methylphenyl)cyclopropane-1-carboxylate
CID 101169926
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methylphenyl)acetate
CID 23517331
(5-methyl-2-propan-2-ylcyclohexyl) N-(4-chlorophenyl)carbamate
CID 18370052
(5-methyl-2-propan-2-ylcyclohexyl) N-(3,4-dichlorophenyl)carbamate
CID 43835253
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
(5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate
CID 25196073
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclopentyl-2-(4-methylphenyl)acetate
CID 58136656
[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 7800440
(5-methyl-2-propan-2-ylcyclohexyl) 2-(ethylamino)-2-oxoacetate
CID 25196076
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(bromomethyl)prop-2-enoate
CID 11779730

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2E)-2-chloro-2-[(4-methylphenyl)hydrazinylidene]acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2E)-2-chloro-2-[(4-methylphenyl)hydrazinylidene]acetate (CID 11325590) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2E)-2-chloro-2-[(4-methylphenyl)hydrazinylidene]acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2E)-2-chloro-2-[(4-methylphenyl)hydrazinylidene]acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2E)-2-chloro-2-[(4-methylphenyl)hydrazinylidene]acetate is Cc1ccc(N/N=C(/Cl)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2E)-2-chloro-2-[(4-methylphenyl)hydrazinylidene]acetate?
The InChIKey is SZTLWZQASDXFQE-USUWREDASA-N. The full InChI is InChI=1S/C19H27ClN2O2/c1-12(2)16-10-7-14(4)11-17(16)24-19(23)18(20)22-21-15-8-5-13(3)6-9-15/h5-6,8-9,12,14,16-17,21H,7,10-11H2,1-4H3/b22-18+/t14-,16+,17-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2E)-2-chloro-2-[(4-methylphenyl)hydrazinylidene]acetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2E)-2-chloro-2-[(4-methylphenyl)hydrazinylidene]acetate has a molecular weight of 350.89 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2E)-2-chloro-2-[(4-methylphenyl)hydrazinylidene]acetate is sourced from PubChem (CID 11325590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).