N-(benzhydrylideneamino)-2-(chloromethyl)-3,3-dimethylbutanamide

C20H23ClN2O — CID 42628286

IUPACN-(benzhydrylideneamino)-2-(chloromethyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)C(CCl)C(=O)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H23ClN2O/c1-20(2,3)17(14-21)19(24)23-22-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3,(H,23,24)
InChIKeyOCMXGJXYFXNKCT-UHFFFAOYSA-N
MW342.87 g/mol
LogP4.46
Rot. Bonds5

About N-(benzhydrylideneamino)-2-(chloromethyl)-3,3-dimethylbutanamide

N-(benzhydrylideneamino)-2-(chloromethyl)-3,3-dimethylbutanamide (PubChem CID 42628286) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is N-(benzhydrylideneamino)-2-(chloromethyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(benzhydrylideneamino)-2-(chloromethyl)-3,3-dimethylbutanamide
PubChem CID42628286
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC NameN-(benzhydrylideneamino)-2-(chloromethyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)C(CCl)C(=O)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H23ClN2O/c1-20(2,3)17(14-21)19(24)23-22-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3,(H,23,24)
InChIKeyOCMXGJXYFXNKCT-UHFFFAOYSA-N
XLogP4.46
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N'-(diphenylmethylidene)acetohydrazide
CID 607111
N'-[(1E)-1-(4-tert-butylphenyl)ethylidene]cyclopropanecarbohydrazide
CID 9649118
2,2-dimethyl-N'-(4-phenylcyclohexylidene)propanehydrazide
CID 24819039
2-chloro-N'-(diphenylmethylene)propanohydrazide
CID 319826
trans-(1R,2R)-2-phenyl-N-[(E)-1-phenylethylideneamino]cyclopropane-1-carboxamide
CID 7124308
trans-(1R,2R)-N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 7329455
2-methyl-N'-(1-methyl-3-phenyl-2-propenylidene)-2-phenylcyclopropanecarbohydrazide
CID 9665599
cis-(1S,2R)-N-[(E)-(2-methyl-1-phenylpropylidene)amino]-2-phenylcyclopropane-1-carboxamide
CID 9777606
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-phenylethylideneamino]cyclopropane-1-carboxamide
CID 25753469
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-(4-chlorophenyl)ethylideneamino]cyclopropane-1-carboxamide
CID 25753477
trans-(1R,2R)-N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 73347855
N-(benzhydrylideneamino)-3-chloro-2-cyclohexylpropanamide
CID 42628288

Frequently Asked Questions

What is the IUPAC name of N-(benzhydrylideneamino)-2-(chloromethyl)-3,3-dimethylbutanamide?
The IUPAC name of N-(benzhydrylideneamino)-2-(chloromethyl)-3,3-dimethylbutanamide (CID 42628286) is N-(benzhydrylideneamino)-2-(chloromethyl)-3,3-dimethylbutanamide.
What is the SMILES notation for N-(benzhydrylideneamino)-2-(chloromethyl)-3,3-dimethylbutanamide?
The canonical SMILES for N-(benzhydrylideneamino)-2-(chloromethyl)-3,3-dimethylbutanamide is CC(C)(C)C(CCl)C(=O)NN=C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(benzhydrylideneamino)-2-(chloromethyl)-3,3-dimethylbutanamide?
The InChIKey is OCMXGJXYFXNKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O/c1-20(2,3)17(14-21)19(24)23-22-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3,(H,23,24).
What are the key properties of N-(benzhydrylideneamino)-2-(chloromethyl)-3,3-dimethylbutanamide?
N-(benzhydrylideneamino)-2-(chloromethyl)-3,3-dimethylbutanamide has a molecular weight of 342.87 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzhydrylideneamino)-2-(chloromethyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 42628286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).